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Compound Detail

CHEMBL4081044

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CCc1cnc2cccc(C3C(C#N)=C(C)NC(C)=C3C(=O)OC(C)C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081044
Phase Preclinical
Structure Type MOL
InChI Key VOEYZQBGJPXFOP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
4.51
ALogP
5
HBA
1
HBD
75.0
PSA (Ų)
0.80
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 C23H25N3O2
MW 375.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 310.0 nM 6.51 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