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Compound Detail

CHEMBL4777170

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COC(=O)C(CC#N)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777170
Phase Preclinical
Structure Type MOL
InChI Key TYRNKDZXXKSBNZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
3.50
ALogP
6
HBA
1
HBD
101.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O4S
MW 431.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 70.0 nM 7.16 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