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Compound Detail

CHEMBL4445438

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Cc1ccc(C2CCCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445438
Phase Preclinical
Structure Type MOL
InChI Key MKYIHEJBAWWZKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.24
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S
MW 386.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.2 5.2 6309.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 120.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 6309.57 nM 5.2 Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... 30596500

Literature References

PubMed DOI Target Context # Activities
30596500 10.1021/acs.jmedchem.8b01523 No relevant target 2
30596500 10.1021/acs.jmedchem.8b01523 Mineralocorticoid receptor 2
30596500 10.1021/acs.jmedchem.8b01523 ADMET 1

Data from ChEMBL 36 via Core Engine