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Compound Detail

CHEMBL4094464

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COC(=O)c1c(C)nc(C)c(C(=O)CC2CCC2)c1-c1cccc2c(=O)cc(C)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094464
Phase Preclinical
Structure Type MOL
InChI Key SHBZMXJHGBSACL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.94
ALogP
6
HBA
0
HBD
86.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO5
MW 419.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.23

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 18.0 nM 7.75 Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed i... 28051871

Literature References

PubMed DOI Target Context # Activities
28051871 10.1021/acs.jmedchem.6b01065 Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine