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Compound Detail

CHEMBL114948

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COc1cc(C(=O)O)ccc1C=C1CCN(C(=O)C(C2CCCCC2)C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114948
Phase Preclinical
Structure Type MOL
InChI Key PPTBYXIZFATLSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
6.18
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39NO4
MW 453.62
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 2
CHEMBL1856
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 130.0 nM 6.89 Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyper... 12139451

Literature References

PubMed DOI Target Context # Activities
12139451 10.1021/jm0208471 3-oxo-5-alpha-steroid 4-dehydrogenase 1 2
12139451 10.1021/jm0208471 3-oxo-5-alpha-steroid 4-dehydrogenase 2 2

Data from ChEMBL 36 via Core Engine