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Compound Detail

CHEMBL5201004

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CC(C)(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201004
Phase Preclinical
Structure Type MOL
InChI Key PXXWACMKUYEVOD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
3.38
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO2S
MW 289.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.12

Activity Summary

Ki 3 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 Ki 6.13 6.13 740.0 1
Mineralocorticoid receptor
CHEMBL3507
 Ki 5.71 5.71 1960.0 1
Glucocorticoid receptor
CHEMBL3368
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor Ki = 740.0 nM 6.13 Displacement of [3H]-aldosterone from recombinant human mineralocorticoid recept... 35652647
Mineralocorticoid receptor Ki = 1960.0 nM 5.71 Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated o... 35652647
Glucocorticoid receptor Ki = 40000.0 nM 4.4 Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated ov... 35652647

Literature References

PubMed DOI Target Context # Activities
35652647 10.1021/acs.jmedchem.2c00402 Mineralocorticoid receptor 2
35652647 10.1021/acs.jmedchem.2c00402 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine