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Compound Detail

CHEMBL3647580

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CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647580
Phase Preclinical
Structure Type MOL
InChI Key AUSBOPQXKDERQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
5.33
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClFN4O2S
MW 458.95
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.74

Activity Summary

Ki 1 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.84 7.84 14.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 14.4 nM 7.84 Radioligand Competition Binding Assay: The affinity of the test compounds was de... -

Data from ChEMBL 36 via Core Engine