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Compound Detail

CHEMBL74448

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O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74448
Phase Preclinical
Structure Type MOL
InChI Key PBWCWICQJUAIEY-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
2.40
ALogP
5
HBA
3
HBD
117.1
PSA (Ų)
0.29
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 C16H12N4O4
MW 324.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

Ki 5 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 7.96 7.96 11.0 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 7.6 7.6 25.0 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111343
 Ki 7.4 7.4 40.0 1
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 11.0 nM 7.96 Inhibition of [3H]-Ro- 15-1788 binding to GABA-A benzodiazepine receptor of bovi... 9748357
GABA-A receptor; anion channel Ki = 11.0 nM 7.96 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 25.0 nM 7.6 Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A recept... 11428922
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 40.0 nM 7.4 Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A recept... 11428922
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 43.0 nM 7.37 Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A recept... 11428922

Literature References

PubMed DOI Target Context # Activities
11428922 10.1021/jm010827j GABA-A receptor; anion channel 5
9748357 10.1021/jm9800301 GABA-A receptor; anion channel 3
9748357 10.1021/jm9800301 Mus musculus 3
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

Data from ChEMBL 36 via Core Engine