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Compound Detail

CHEMBL4760159

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COCC(C(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760159
Phase Preclinical
Structure Type MOL
InChI Key AJSFNOMSDNKDFW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
3.23
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN2O5S
MW 436.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 1900.0 nM 5.72 Antagonist activity at human full-length MCR assessed as inhibition of receptor ... 27161805

Literature References

PubMed DOI Target Context # Activities
27161805 10.1016/j.bmcl.2016.04.052 Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine