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Compound Detail

CHEMBL1215196

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COc1cc(C(=O)O)ccc1C1=NN(c2ccc(C#N)c(Cl)c2)[C@@H](C2CCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215196
Phase Preclinical
Structure Type MOL
InChI Key JBFBMMXMFHQWEV-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
5.09
ALogP
5
HBA
1
HBD
85.9
PSA (Ų)
0.72
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN3O3
MW 423.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 2.0 nM 8.7 Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human... 20672822

Literature References

PubMed DOI Target Context # Activities
20672822 10.1021/jm100505n Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine