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Compound Detail

CHEMBL3144753

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COc1ccc(-n2[nH]c3c(cnc4ccc(Cl)cc43)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144753
Phase Preclinical
Structure Type MOL
InChI Key ACYIGZGTAZPBCN-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
3.53
ALogP
4
HBA
1
HBD
59.9
PSA (Ų)
0.61
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 C17H12ClN3O2
MW 325.76
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.20

Activity Summary

Ki 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.7 9.7 0.2 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.7 9.7 0.2 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.64 9.18 0.2 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.49 9.49 0.3 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/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; alpha-3/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 Ki = 0.23 nM 9.64 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.32 nM 9.49 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 1.9 nM 8.72 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 1.9 nM 8.72 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
7752192 10.1021/jm00010a013 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-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