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Compound Detail

CHEMBL298386

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Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298386
Phase Preclinical
Structure Type MOL
InChI Key CHMFFBQMSYJXTP-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
4.23
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.48
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 C22H17N5O
MW 367.41
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

Ki 4 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.06 9.06 0.9 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.0 9.0 1.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.64 8.64 2.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.88 nM 9.06 Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.0 nM 9.0 Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 2.3 nM 8.64 Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 2.4 nM 8.62 Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... 15027873

Literature References

PubMed DOI Target Context # Activities
15027873 10.1021/jm031020p GABA-A receptor; alpha-1/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-2/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-3/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine