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Compound Detail

CHEMBL3144615

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O=c1c2cnc3ccc(Cl)cc3c2[nH]n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144615
Phase Preclinical
Structure Type MOL
InChI Key OBTDJVGGHIPJAN-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

295.7
MW (Da)
3.52
ALogP
3
HBA
1
HBD
50.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10ClN3O
MW 295.73
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.31

Activity Summary

Ki 7 meas. best 10.3
IC50 1 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 10.3 9.295 0.1 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.92 9.92 0.1 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.77 9.77 0.2 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.64 9.64 0.2 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.62 9.62 0.2 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.36 9.36 0.4 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.76 7.76 17.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 0.05 nM 10.3 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.12 nM 9.92 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.17 nM 9.77 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.23 nM 9.64 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 0.24 nM 9.62 Specific binding of [3H]Ro-151788 to GABA-A Benzodiazepine receptor in rat corte... 8388472
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.44 nM 9.36 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 5.1 nM 8.29 Binding affinity against Diazepam insensitive (DI) Gamma-aminobutyric acid A rec... 7752192
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 17.3 nM 7.76 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
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