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Compound Detail

CHEMBL4084504

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CC1=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C(C(=O)OC(C)C)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084504
Phase Preclinical
Structure Type MOL
InChI Key KMSZTYADDFBBOT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.81
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 160.0 nM 6.8 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