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Compound Detail

CHEMBL3337827

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Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337827
Phase Preclinical
Structure Type MOL
InChI Key SCVQQVJDGZGNKY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.54
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN4O4S
MW 444.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.6 6.15 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 250.0 nM 6.6 Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed ... 25187277
Mineralocorticoid receptor IC50 = 2000.0 nM 5.7 Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells ... 25187277

Literature References

PubMed DOI Target Context # Activities
25187277 10.1016/j.bmc.2014.07.038 Mineralocorticoid receptor 3
25187277 10.1016/j.bmc.2014.07.038 Progesterone receptor 2
25187277 10.1016/j.bmc.2014.07.038 Androgen receptor 1
25187277 10.1016/j.bmc.2014.07.038 No relevant target 1

Data from ChEMBL 36 via Core Engine