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Compound Detail

CHEMBL3647577

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CC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4F)c3)cnnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647577
Phase Preclinical
Structure Type MOL
InChI Key VEIVGFQGXNUAFW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
5.20
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.41
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 C23H22F2N4O2S
MW 456.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

Ki 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.06 7.06 87.4 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 = 87.4 nM 7.06 Radioligand Competition Binding Assay: The affinity of the test compounds was de... -

Data from ChEMBL 36 via Core Engine