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Compound Detail

CHEMBL188128

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O=C(CO)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188128
Phase Preclinical
Structure Type MOL
InChI Key KXXPMHOHUVPBCA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.44
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O4
MW 338.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.56

Activity Summary

Ki 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steryl-sulfatase
CHEMBL3559
 Ki 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steryl-sulfatase Ki = 3200.0 nM 5.5 Inhibitory activity against human steroid sulfatase 15293998

Literature References

PubMed DOI Target Context # Activities
15293998 10.1021/jm0407916 Steryl-sulfatase 2
26974384 10.1016/j.ejmech.2016.02.054 Steryl-sulfatase 2

Data from ChEMBL 36 via Core Engine