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Compound Detail

CHEMBL3093455

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Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093455
Phase Preclinical
Structure Type MOL
InChI Key DGELEWLFMTZTAW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.87
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F3N3O2S
MW 411.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.66 6.66 220.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 220.0 nM 6.66 Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence ... 24215891
Glucocorticoid receptor IC50 = 340.0 nM 6.47 Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknow... 24215891

Literature References

PubMed DOI Target Context # Activities
24215891 10.1016/j.bmcl.2013.10.052 Glucocorticoid receptor 3
24215891 10.1016/j.bmcl.2013.10.052 Progesterone receptor 1
24215891 10.1016/j.bmcl.2013.10.052 Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine