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Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Lipophilicity in PK design: methyl, ethyl, futile
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High Throughput ADME Screening: Practical Considerations, Impact on the Portfolio and Enabler of In Silico ADME Models
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.02.086openalex-snapshot
Discovery of pyrrolo[2,3-d]pyrimidin-4-ones as corticotropin-releasing factor 1 receptor antagonists with a carbonyl-based hydrogen bonding acceptor
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.04.067openalex-snapshot
Triazoloquinazolines as a novel class of phosphodiesterase 10A (PDE10A) inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.08.094openalex-snapshot
Discovery of spiropiperidine-based potent and selective Orexin-2 receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.10.050openalex-snapshot
Rational design and synthesis of aminopiperazinones as β-secretase (BACE) inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.02.059openalex-snapshot
Design and synthesis of dihydrobenzofuran amides as orally bioavailable, centrally active γ-secretase modulators
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.03.038openalex-snapshot
Lead optimization of 4,4-biaryl piperidine amides as γ-secretase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.06.060openalex-snapshot
Optimisation of imidazole compounds as selective TAAR1 agonists: Discovery of RO5073012
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.08.004openalex-snapshot
JD-5006 and JD-5037: Peripherally restricted (PR) cannabinoid-1 receptor blockers related to SLV-319 (Ibipinabant) as metabolic disorder therapeutics devoid of CNS liabilities
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.08.059openalex-snapshot
How hydrogen bonds impact P-glycoprotein transport and permeability
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.01.103openalex-snapshot
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.04.086openalex-snapshot
The development of CNS-active LRRK2 inhibitors using property-directed optimisation
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.06.066openalex-snapshot
Peripherally restricted CB1 receptor blockers
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.08.030openalex-snapshot
The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.12.092openalex-snapshot
Discovery of substituted lactams as novel dual orexin receptor antagonists. Synthesis, preliminary structure–activity relationship studies and efforts towards improved metabolic stability and pharmacokinetic properties. Part 1
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.09.069openalex-snapshot
Design, synthesis and evaluation of [3H]PF-7191, a highly specific nociceptin opioid peptide (NOP) receptor radiotracer for in vivo receptor occupancy (RO) studies
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.10.076openalex-snapshot
Structure activity relationship study of curcumin analogues toward the amyloid-beta aggregation inhibitor
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.11.006openalex-snapshot
The SAR development of substituted purine derivatives as selective CB2 agonists for the treatment of chronic pain
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.11.046openalex-snapshot
Investigating the binding interactions of the anti-Alzheimer’s drug donepezil with CYP3A4 and P-glycoprotein
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.11.098openalex-snapshot
Preliminary investigation of 6,7-dihydropyrazolo[1,5-a]pyrazin-4-one derivatives as a novel series of mGlu5 receptor positive allosteric modulators with efficacy in preclinical models of schizophrenia
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.04.021openalex-snapshot
Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.08.072openalex-snapshot
Evolution of physicochemical properties of melanin concentrating hormone receptor 1 (MCHr1) antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.03.084openalex-snapshot
Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.07.032openalex-snapshot
Novel 1,2-dihydroquinazolin-2-ones: Design, synthesis, and biological evaluation against Trypanosoma brucei
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.05.007openalex-snapshot
Brain penetrant kinase inhibitors: Learning from kinase neuroscience discovery
inferred← citeshttps://doi.org/10.1016/j.bmcl.2020.127503openalex-snapshot
Methods to optimize CNS exposure of drug candidates
inferred← citeshttps://doi.org/10.1016/j.bmcl.2021.127825openalex-snapshot
The influence of calculated physicochemical properties of compounds on their ADMET profiles
inferred← citeshttps://doi.org/10.1016/j.bmcl.2022.128543openalex-snapshot
Synthesis, radiolabeling, and evaluation of a potent β-site APP cleaving enzyme (BACE1) inhibitor for PET imaging of BACE1 in vivo
inferred← citeshttps://doi.org/10.1016/j.bmcl.2022.128577openalex-snapshot
A kinase inhibitor which specifically targets the ABL myristate pocket (STAMP), but unlike asciminib crosses the blood–brain barrier
inferred← citeshttps://doi.org/10.1016/j.bmcl.2022.128615openalex-snapshot
Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2023.129433openalex-snapshot
Positive allosteric modulators of the α7 nicotinic acetylcholine receptor: SAR investigation around PNU-120596
inferred← citeshttps://doi.org/10.1016/j.cbpa.2013.04.016openalex-snapshot
Inhibitors of BACE for treating Alzheimer's disease: a fragment-based drug discovery story
inferred← citeshttps://doi.org/10.1016/j.chembiol.2014.08.013openalex-snapshot
Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates
inferred← citeshttps://doi.org/10.1016/j.chembiol.2018.10.011openalex-snapshot
Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor
inferred← citeshttps://doi.org/10.1016/j.coph.2011.05.004openalex-snapshot
Quality by Design in lead optimization: a new strategy to address productivity in drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.12.008openalex-snapshot
Exploratory toxicology as an integrated part of drug discovery. Part I: Why and how
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.01.010openalex-snapshot
Present drug-likeness filters in medicinal chemistry during the hit and lead optimization process: how far can they be simplified?
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.12.021openalex-snapshot
Toxicological and pharmacological evaluation, antioxidant, ADMET and molecular modeling of selected racemic chromenotacrines {11-amino-12-aryl-8,9,10,12-tetrahydro-7H-chromeno[2,3-b]quinolin-3-ols} for the potential prevention and treatment of Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.02.017openalex-snapshot
Systematic diversification of benzylidene heterocycles yields novel inhibitor scaffolds selective for Dyrk1A, Clk1 and CK2
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.03.048openalex-snapshot
Novel S1P 1 receptor agonists – Part 4: Alkylaminomethyl substituted aryl head groups
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.03.054openalex-snapshot
Synthesis and biological evaluation of GPR40/FFAR1 agonists containing 3,5-dimethylisoxazole
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.10.007openalex-snapshot
Optimization of physicochemical properties for 4-anilinoquinazoline inhibitors of trypanosome proliferation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.12.003openalex-snapshot
A highly potent CDK4/6 inhibitor was rationally designed to overcome blood brain barrier in gliobastoma therapy
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.04.003openalex-snapshot
Anti-leishmanial click modifiable thiosemicarbazones: Design, synthesis, biological evaluation and in silico studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.08.097openalex-snapshot
Development of novel amide–derivatized 2,4-bispyridyl thiophenes as highly potent and selective Dyrk1A inhibitors. Part II: Identification of the cyclopropylamide moiety as a key modification
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.02.012openalex-snapshot
Tackling neuroinflammation and cholinergic deficit in Alzheimer's disease: Multi-target inhibitors of cholinesterases, cyclooxygenase-2 and 15-lipoxygenase
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111643openalex-snapshot
Practical approaches to evaluating and optimizing brain exposure in early drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113475openalex-snapshot
Beyond direct Nrf2 activation; reinvestigating 1,2,4-oxadiazole scaffold as a master key unlocking the antioxidant cellular machinery for cancer therapy
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114505openalex-snapshot
Discovery of novel orexin receptor antagonists using a 1,3,5-trioxazatriquinane bearing multiple effective residues (TriMER) library
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114696openalex-snapshot
Targeting σ2R/TMEM97 with novel aminotetralins
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114840openalex-snapshot
From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114865openalex-snapshot
Nature-inspired new isoindole-based Passerini adducts as efficient tumor-selective apoptotic inducers via caspase-3/7 activation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115102openalex-snapshot
Development and therapeutic potential of adaptor-associated kinase 1 inhibitors in human multifaceted diseases
inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115272openalex-snapshot
Repurposing 1,2,4-oxadiazoles as SARS-CoV-2 PLpro inhibitors and investigation of their possible viral entry blockade potential
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116138openalex-snapshot
Chromone-based small molecules for multistep shutdown of arachidonate pathway: Simultaneous inhibition of COX-2, 15-LOX and mPGES-1 enzymes
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116266openalex-snapshot
Novel 6-hydroxybenzothiazol-2-carboxamides as potent and selective monoamine oxidase B inhibitors endowed with neuroprotective activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118046openalex-snapshot
Recent advances of the mechanistic target of rapamycin (mTOR) inhibitors for drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118219openalex-snapshot
Breaking barriers: Medicinal chemistry strategies and advanced in-silico approaches for overcoming the BBB and enhancing CNS penetration
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118542openalex-snapshot
Discovery of a novel tau PET tracer: Design, synthesis, radio-labeling, and preclinical evaluations
inferred← citeshttps://doi.org/10.1016/j.ejphar.2012.03.048openalex-snapshot
Pharmacological characterization of A-960656, a histamine H3 receptor antagonist with efficacy in animal models of osteoarthritis and neuropathic pain
inferred← citeshttps://doi.org/10.1016/j.ejphar.2024.177076openalex-snapshot
Targeting HER2 in breast cancer with brain metastases: A pharmacological point of view with special focus on the permeability of blood-brain barrier to targeted treatments
inferred← citeshttps://doi.org/10.1016/j.ejps.2016.08.032openalex-snapshot
Designing the angiogenic inhibitor for brain tumor via disruption of VEGF and IL17A expression
inferred← citeshttps://doi.org/10.1016/j.enceco.2025.02.002openalex-snapshot
Aggregate exposure pathways for 6PPD-quinone: A source-to-target site continuum integrating exposure and human health
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2016.01.074openalex-snapshot
A new PAMPA model using an in-house brain lipid extract for screening the blood–brain barrier permeability of drug candidates
inferred← citeshttps://doi.org/10.1016/j.imu.2023.101377openalex-snapshot
An in silico study of bioactive compounds of Annona muricata in the design of ani-prostate cancer agent: MM/GBSA, pharmacophore modeling and ADMET parameters
inferred← citeshttps://doi.org/10.1016/j.inoche.2025.114154openalex-snapshot
Exploring the therapeutic potential of chalcones for anxiety and epilepsy in adult Zebrafish
inferred← citeshttps://doi.org/10.1016/j.insi.2025.100164openalex-snapshot
In silico identification of benzamide-based aryl halides as EGFR inhibitors: multi-ligand ADMET, pharmacophore mapping, and target prediction
inferred← citeshttps://doi.org/10.1016/j.jconrel.2020.05.030openalex-snapshot
A peptide for transcellular cargo delivery: Structure-function relationship and mechanism of action
inferred← citeshttps://doi.org/10.1016/j.jics.2022.100535openalex-snapshot
Predictive ADMET study of rhodanine-3-acetic acid chalcone derivatives
inferred← citeshttps://doi.org/10.1016/j.jksus.2018.03.024openalex-snapshot
Virtual screening in drug-likeness and structure/activity relationship of pyridazine derivatives as Anti-Alzheimer drugs
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.04.004openalex-snapshot
In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms
inferred← citeshttps://doi.org/10.1016/j.micpath.2024.107230openalex-snapshot
Structural characterization, cytotoxicity, antibiofilm activity, and synergistic potential with molecular docking analysis of ibuprofen-derived hydrazide against bacterial pathogens
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136508openalex-snapshot
Structure-based virtual screening of new antitumor natural berberines: Bioactivity against pancreas cancer by HIF1 inhibition effect
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137453openalex-snapshot
Insights of structure-based virtual screening and MPO-based SAR analysis of berberine-benzimidazole derivatives against Parkinson disease
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140466openalex-snapshot
Synthesis, characterization, anxiolytic and anticonvulsant activity, DFT, molecular docking, DMPK studies of chalcone derived from maleic anhydride
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143056openalex-snapshot
Evaluation of xanthone-cinnamates as novel antibacterial agents against Staphylococcus aureus and Escherichia coli: In vitro and molecular docking insights
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143969openalex-snapshot
Unveiling the therapeutic potential of thioimidazolidinones: A combined approach using quantum chemical calculations, in silico studies, and in vivo research in zebrafish for anxiolytic and anticonvulsant drug discovery
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144056openalex-snapshot
Quantum chemical calculations, molecular docking, ADME, and neuromodulation studies in adult zebrafish of 5-benzyloxy-2‑hydroxy-3-aminoacetophenone, a key intermediate in synthesis of bronchodilator drug olodaterol
inferred← citeshttps://doi.org/10.1016/j.neuint.2020.104952openalex-snapshot
Central nervous system delivery of molecules across the blood-brain barrier
inferred← citeshttps://doi.org/10.1016/j.neuron.2025.08.004openalex-snapshot
The “five-star matrix” for patient-centric drug discovery and development in neuroscience
inferred← citeshttps://doi.org/10.1016/j.neuropharm.2019.04.015openalex-snapshot
Progress in agonist therapy for substance use disorders: Lessons learned from methadone and buprenorphine
inferred← citeshttps://doi.org/10.1016/j.neuropharm.2025.110494openalex-snapshot
Preventive effect of a garlic compound on astrocyte-mediated neuroinflammation in Parkinson's disease
inferred← citeshttps://doi.org/10.1016/j.progpolymsci.2016.09.006openalex-snapshot
Can dendrimer based nanoparticles fight neurodegenerative diseases? Current situation versus other established approaches
inferred← citeshttps://doi.org/10.1016/j.pscia.2025.100084openalex-snapshot
Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus
inferred← citeshttps://doi.org/10.1016/j.sciaf.2025.e02796openalex-snapshot
In-silico pharmacokinetics ADME/Tox analysis of phytochemicals from genus Dracaena for their therapeutic potential
inferred← citeshttps://doi.org/10.1016/j.tet.2025.135092openalex-snapshot
Synthesis of bufalin and digitoxigenin derivatives
inferred← citeshttps://doi.org/10.1016/j.tiv.2010.12.010openalex-snapshot
A high content screening assay for identifying lysosomotropic compounds
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