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Compound Detail

CHEMBL5393885

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Cc1cc(-c2ccc(C(=O)N(C)c3cccc(OS(N)(=O)=O)c3C)o2)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5393885
Phase Preclinical
Structure Type MOL
InChI Key SBPARANIIHFRIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
123.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O6S
MW 430.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 58.0 nM 7.24 Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as su... 37369108

Literature References

PubMed DOI Target Context # Activities
37369108 10.1021/acs.jmedchem.3c00571 17-beta-hydroxysteroid dehydrogenase type 1 1
37369108 10.1021/acs.jmedchem.3c00571 Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine