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Compound Detail

CHEMBL3647569

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CCn1cnc2c(-c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)cnnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647569
Phase Preclinical
Structure Type MOL
InChI Key HVJVHGGBIPNSHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.58
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O2S
MW 378.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

Ki 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.25 7.25 56.0 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 = 56.0 nM 7.25 Radioligand Competition Binding Assay: The affinity of the test compounds was de... -

Data from ChEMBL 36 via Core Engine