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Compound Detail

CHEMBL82675

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

Basic Information

ChEMBL ID CHEMBL82675
Phase Preclinical
Structure Type MOL
InChI Key ISMXZIWRQMTMDI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

294.7
MW (Da)
1.59
ALogP
3
HBA
3
HBD
99.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11ClN2O4
MW 294.69
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2094107
 IC50 4.66 4.66 22000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 22000.0 nM 4.66 Inhibitory concentration against [3H]flunitrazepam binding to benzodiazepine rec... 2555510
GABA-A receptor; anion channel IC50 = 22000.0 nM 4.66 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