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Compound Detail

CHEMBL177144

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COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1cccc([N+](=O)[O-])c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177144
Phase Preclinical
Structure Type MOL
InChI Key ZXZFIQASKYXFFG-VBKFSLOCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
3.67
ALogP
7
HBA
1
HBD
111.3
PSA (Ų)
0.37
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 C17H17ClN2O6
MW 380.78
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 1.0 nM 9.0 Compound was tested for ability to relax potassium-contracted rabbit aorta smoot... 2834556

Literature References

PubMed DOI Target Context # Activities
2834556 10.1021/jm00400a008 Voltage-dependent L-type calcium channel subunit alpha-1C 4
2834556 10.1021/jm00400a008 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine