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Compound Detail

CHEMBL141039

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COc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141039
Phase Preclinical
Structure Type MOL
InChI Key CUICGHSKDSXIRX-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
4.31
ALogP
2
HBA
2
HBD
53.7
PSA (Ų)
0.48
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 C18H13N3O
MW 287.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

Ki 4 meas. best 8.47
IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.47 8.47 3.4 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 8.1 8.1 7.9 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.96 7.96 11.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.93 7.93 11.7 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.65 6.65 225.0 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 = 3.4 nM 8.47 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 8.0 nM 8.1 Inhibition of [3H]-diazepam binding to GABA-A benzodiazepine receptor of rat cer... 3029372
Unchecked IC50 = 7.943 nM 8.1 Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane 17964693
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 11.0 nM 7.96 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 11.7 nM 7.93 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 225.0 nM 6.65 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
3029372 10.1021/jm00386a003 Mus musculus 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
3029372 10.1021/jm00386a003 GABA-A receptor; anion channel 1
17964693 10.1016/j.ejmech.2007.09.004 Unchecked 1

Data from ChEMBL 36 via Core Engine