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Compound Detail

CHEMBL3647582

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

Basic Information

ChEMBL ID CHEMBL3647582
Phase Preclinical
Structure Type MOL
InChI Key IPMZGTIZOICFFI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.55
ALogP
7
HBA
0
HBD
101.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20FN5O2S
MW 449.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

Ki 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.54 7.54 29.1 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 = 29.1 nM 7.54 Radioligand Competition Binding Assay: The affinity of the test compounds was de... -

Data from ChEMBL 36 via Core Engine