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Compound Detail

CHEMBL2407642

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COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C(C)C)C2=O)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407642
Phase Preclinical
Structure Type MOL
InChI Key GYLWBZWFJFWZEQ-HSZRJFAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.69
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O6
MW 426.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 500.0 nM 6.3 Antagonist activity at human mineralocorticoid receptor assessed as inhibition o... 23777778

Literature References

PubMed DOI Target Context # Activities
23777778 10.1016/j.bmcl.2013.05.077 Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine