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Compound Detail

CHEMBL416659

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Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416659
Phase Preclinical
Structure Type MOL
InChI Key VXVLSQVFRWSMKF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
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 -1.67

Activity Summary

Ki 8 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.48 9.2 0.3 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.0 8.55 1.0 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.89 8.745 1.3 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.72 8.4 1.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.33 nM 9.48 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.0 nM 9.0 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.2 nM 8.92 Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.3 nM 8.89 Binding affinity towards human alpha-5-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.9 nM 8.72 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.5 nM 8.6 Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 8.0 nM 8.1 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 = 8.4 nM 8.08 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 2
15027873 10.1021/jm031020p GABA-A receptor; alpha-2/beta-3/gamma-2 2
15027873 10.1021/jm031020p GABA-A receptor; alpha-3/beta-3/gamma-2 2
15027873 10.1021/jm031020p GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-1/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-2/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-3/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine