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Compound Detail

CHEMBL3144841

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COc1ccc2ncc3c(=O)n(-c4ccccc4)[nH]c3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144841
Phase Preclinical
Structure Type MOL
InChI Key VYLRWCGZMBVWLO-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.88
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N3O2
MW 291.31
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.98

Activity Summary

Ki 6 meas. best 10.05
IC50 1 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 10.05 8.69 0.1 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 10.05 10.05 0.1 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 10.0 10.0 0.1 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.96 9.96 0.1 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.7 9.7 0.2 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.42 9.42 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 0.09 nM 10.05 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.09 nM 10.05 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.1 nM 10.0 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.11 nM 9.96 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.2 nM 9.7 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 0.38 nM 9.42 Specific binding of [3H]Ro-151788 to GABA-A Benzodiazepine receptor in rat corte... 8388472
GABA-A receptor; anion channel Ki = 47.0 nM 7.33 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192

Literature References

PubMed DOI Target Context # Activities
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
8388472 10.1021/jm00063a017 GABA-A receptor; anion channel 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine