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Compound Detail

CHEMBL314045

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

Basic Information

ChEMBL ID CHEMBL314045
Phase Preclinical
Structure Type MOL
InChI Key MSNBVFOEXXZXLU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
1.33
ALogP
6
HBA
2
HBD
131.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O6
MW 333.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094107
 IC50 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 200.0 nM 6.7 Inhibitory concentration against [3H]flunitrazepam binding to benzodiazepine rec... 2555510
GABA-A receptor; anion channel IC50 = 200.0 nM 6.7 Inhibition of [3H]flunitrazepam binding to GABA-A central Benzodiazepine recepto... 2984422

Literature References

PubMed DOI Target Context # Activities
2555510 10.1021/jm00132a004 GABA-A receptor; anion channel 2
2984422 10.1021/jm00382a022 GABA-A receptor; anion channel 2

Data from ChEMBL 36 via Core Engine