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Compound Detail

CHEMBL306310

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COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306310
Phase Preclinical
Structure Type MOL
InChI Key STQWWORVIGBLOE-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.68
ALogP
3
HBA
2
HBD
71.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3
MW 308.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

Ki 7 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 6.79 6.79 162.2 1
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 6.79 6.79 163.0 3
Unchecked
CHEMBL612545
 Ki 6.79 6.79 163.0 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 6.71 6.71 195.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL341
 Ki 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 163.0 nM 6.79 In vitro inhibition of [3H]- flunitrazepam binding to GABA-A benzodiazepine rece... 8978839
GABA-A receptor; anion channel Ki = 163.0 nM 6.79 Inhibition of [3H]-Ro- 15-1788 binding to GABA-A benzodiazepine receptor of bovi... 9748357
GABA-A receptor; anion channel Ki = 163.0 nM 6.79 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
GABA-A receptor; anion channel Ki = 162.18 nM 6.79 The compound was tested for benzodiazepine receptor inverse agonist activity 10602702
Unchecked Ki = 163.0 nM 6.79 Displacement of [3H]flumazenil from Benzodiazepine receptor in bovine cerebral c... 19469479
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 195.0 nM 6.71 Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor e... 19469479
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 1950.0 nM 5.71 Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor e... 19469479

Literature References

PubMed DOI Target Context # Activities
8978839 10.1021/jm960240i GABA-A receptor; anion channel 3
9748357 10.1021/jm9800301 GABA-A receptor; anion channel 1
11428922 10.1021/jm010827j GABA-A receptor; anion channel 1
10602702 10.1021/jm9910728 GABA-A receptor; anion channel 1
19469479 10.1021/jm9001154 Unchecked 1
19469479 10.1021/jm9001154 GABA-A receptor; alpha-1/beta-2/gamma-2 1
19469479 10.1021/jm9001154 Gamma-aminobutyric acid receptor subunit alpha-2 1
19469479 10.1021/jm9001154 GABA A receptor alpha-5/beta-3/gamma-2 1
19842664 10.1021/jm900920x NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine