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Compound Detail

CHEMBL75406

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C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75406
Phase Preclinical
Structure Type MOL
InChI Key JCQKMELKMGOGMR-GFCCVEGCSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.23
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O2
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.73

Activity Summary

Ki 7 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 5.94 5.94 1150.0 2
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 5.88 5.88 1307.0 1
Unchecked
CHEMBL612545
 Ki 5.88 5.88 1307.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL341
 Ki 5.81 5.81 1550.0 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 5.26 5.26 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 1150.0 nM 5.94 Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A recept... 11428922
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 1150.0 nM 5.94 Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor e... 19469479
GABA-A receptor; anion channel Ki = 1307.0 nM 5.88 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
Unchecked Ki = 1307.0 nM 5.88 Displacement of [3H]flumazenil from Benzodiazepine receptor in bovine cerebral c... 19469479
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 1550.0 nM 5.81 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 = 5500.0 nM 5.26 Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A recept... 11428922
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 5500.0 nM 5.26 Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor e... 19469479

Literature References

PubMed DOI Target Context # Activities
11428922 10.1021/jm010827j GABA-A receptor; anion channel 4
11428922 10.1021/jm010827j GABA-A receptor; alpha-1/beta-2/gamma-2 1
11428922 10.1021/jm010827j GABA A receptor alpha-3/beta-2/gamma-2 1
11428922 10.1021/jm010827j GABA A receptor alpha-5/beta-3/gamma-2 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

Data from ChEMBL 36 via Core Engine