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Compound Detail

CHEMBL3144617

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COc1ccc2c(c1)ncc1c(=O)n(-c3ccccc3)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144617
Phase Preclinical
Structure Type MOL
InChI Key BUZQHJPWISMWBE-UHFFFAOYSA-N
6
Targets
8
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 -0.91

Activity Summary

Ki 7 meas. best 9.08
IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.08 9.08 0.8 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.06 8.89 0.9 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.9 8.9 1.3 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.88 8.88 1.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.87 8.87 1.3 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 8.69 8.69 2.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.68 8.68 2.1 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 = 0.84 nM 9.08 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 0.88 nM 9.06 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.26 nM 8.9 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.31 nM 8.88 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.34 nM 8.87 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 = 2.03 nM 8.69 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 2.1 nM 8.68 Specific binding of [3H]Ro-151788 to GABA-A Benzodiazepine receptor in rat corte... 8388472

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