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Compound Detail

CHEMBL113726

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O=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113726
Phase Preclinical
Structure Type MOL
InChI Key RLNXARYLXFKDFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
6.10
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.59
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 C28H39NO3
MW 437.62
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.23

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 2
CHEMBL1856
 IC50 8.22 8.22 6.0 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 = 6.0 nM 8.22 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