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Compound Detail

CHEMBL25448

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CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)N(C)C1C[C@@H]3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25448
Phase Preclinical
Structure Type MOL
InChI Key XUTZDXHKQDPUMA-RTHGOUKRSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

415.7
MW (Da)
7.17
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H49NO
MW 415.71
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 1.71

Activity Summary

IC50 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 1
CHEMBL1787
 IC50 9.3 9.1125 0.5 4
3-oxo-5-alpha-steroid 4-dehydrogenase 2
CHEMBL1856
 IC50 6.81 6.81 154.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-oxo-5-alpha-steroid 4-dehydrogenase 1 IC50 = 0.5 nM 9.3 Inhibition of human Steroid 5-alpha-reductase type I 10714498
3-oxo-5-alpha-steroid 4-dehydrogenase 1 IC50 = 0.9 nM 9.05 Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme 9135028
3-oxo-5-alpha-steroid 4-dehydrogenase 1 IC50 = 0.9 nM 9.05 Inhibition of recombinant human Steroid 5-alpha-reductase type I 7650670
3-oxo-5-alpha-steroid 4-dehydrogenase 1 IC50 = 0.9 nM 9.05 Inhibition of type 1 steroid-5-alpha-reductase 7966146
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 154.0 nM 6.81 Inhibition of human 5-alpha reductase 2 isozyme. 9135028
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 154.0 nM 6.81 Compound was tested for inhibition against human Steroid 5-alpha-reductase type ... 10714498
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 154.0 nM 6.81 Inhibition of recombinant human Steroid 5-alpha-reductase type 2 7650670
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 154.0 nM 6.81 Inhibition of type 2 steroid-5-alpha-reductase 7966146

Literature References

PubMed DOI Target Context # Activities
9135028 10.1021/jm960697s 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
9135028 10.1021/jm960697s 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1
10714498 10.1016/s0960-894x(99)00698-8 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
10714498 10.1016/s0960-894x(99)00698-8 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1
7650670 10.1021/jm00017a001 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
7650670 10.1021/jm00017a001 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1
7966146 10.1021/jm00049a003 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
7966146 10.1021/jm00049a003 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine