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Compound Detail

CHEMBL75456

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C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75456
Phase Preclinical
Structure Type MOL
InChI Key VCKKJKQZHHPPDR-LLVKDONJSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.14
ALogP
4
HBA
2
HBD
105.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N3O4
MW 337.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

Ki 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 7.85 7.85 14.0 2
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 7.77 7.77 17.0 1
Unchecked
CHEMBL612545
 Ki 7.77 7.77 17.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL341
 Ki 6.92 6.92 121.0 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 6.62 6.62 239.0 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111343
 Ki 6.55 6.55 283.0 1

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 = 14.0 nM 7.85 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 = 14.0 nM 7.85 Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor e... 19469479
GABA-A receptor; anion channel Ki = 17.0 nM 7.77 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
Unchecked Ki = 17.0 nM 7.77 Displacement of [3H]flumazenil from Benzodiazepine receptor in bovine cerebral c... 19469479
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 121.0 nM 6.92 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 = 239.0 nM 6.62 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 = 239.0 nM 6.62 Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor e... 19469479
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 283.0 nM 6.55 Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A recept... 11428922

Literature References

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

Data from ChEMBL 36 via Core Engine