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Compound Detail

CHEMBL146094

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

Basic Information

ChEMBL ID CHEMBL146094
Phase Preclinical
Structure Type MOL
InChI Key REPMCDBPJIMPMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
1.48
ALogP
5
HBA
3
HBD
142.4
PSA (Ų)
0.32
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 -0.67

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094107
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 60000.0 nM 4.22 Inhibition of [3H]flunitrazepam binding to GABA-A central Benzodiazepine recepto... 2984422

Literature References

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

Data from ChEMBL 36 via Core Engine