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Compound Detail

CHEMBL127135

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O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127135
Phase Preclinical
Structure Type MOL
InChI Key VWCCHJFFYCGXFL-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.81
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13FN2O2
MW 296.30
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.09

Activity Summary

Ki 7 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 7.28 7.28 52.5 1
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 7.28 7.28 52.0 2
Unchecked
CHEMBL612545
 Ki 7.28 7.28 52.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL341
 Ki 6.93 6.93 118.0 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 6.79 6.79 163.0 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 6.61 6.61 245.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 52.0 nM 7.28 In vitro inhibition of [3H]- flunitrazepam binding to GABA-A benzodiazepine rece... 8978839
GABA-A receptor; anion channel Ki = 52.0 nM 7.28 Inhibition of [3H]-Ro- 15-1788 binding to GABA-A benzodiazepine receptor of bovi... 9748357
GABA-A receptor; anion channel Ki = 52.48 nM 7.28 The compound was tested for benzodiazepine receptor inverse agonist activity 10602702
Unchecked Ki = 52.0 nM 7.28 Displacement of [3H]flumazenil from Benzodiazepine receptor in bovine cerebral c... 19469479
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 118.0 nM 6.93 Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor e... 19469479
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 163.0 nM 6.79 Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor e... 19469479
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 245.0 nM 6.61 Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor e... 19469479

Literature References

PubMed DOI Target Context # Activities
8978839 10.1021/jm960240i GABA-A receptor; anion channel 4
19469479 10.1021/jm9001154 Mus musculus 3
19469479 10.1021/jm9001154 GABA-A receptor; alpha-1/beta-2/gamma-2 2
19469479 10.1021/jm9001154 Gamma-aminobutyric acid receptor subunit alpha-2 2
8978839 10.1021/jm960240i No relevant target 1
9748357 10.1021/jm9800301 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-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine