Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL24291

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24291
Phase Preclinical
Structure Type MOL
InChI Key ACOCIZXLRWIONJ-PAJIOFOTSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.76
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N2O3
MW 386.54
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.88

Activity Summary

Ki 5 meas. best 6.72
IC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 2
CHEMBL1856
 IC50 8.15 8.15 7.1 3
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1
CHEMBL1958
 Ki 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 Ki 6.72 6.72 190.0 1
3-oxo-5-alpha-steroid 4-dehydrogenase 1
CHEMBL1787
 Ki 5.66 5.66 2200.0 3

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 = 7.1 nM 8.15 Binding affinity for human 5-alpha reductase 2 isozyme 9135028
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 7.1 nM 8.15 In vitro inhibitory activity against human type 2 5-alpha reductase 8057283
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 7.1 nM 8.15 Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... 8277514
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 Ki = 190.0 nM 6.72 Binding affinity for 3-beta-hydroxysteroid dehydrogenase 9135028
Unchecked Ki = 190.0 nM 6.72 In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... 8057283
3-oxo-5-alpha-steroid 4-dehydrogenase 1 Ki = 2200.0 nM 5.66 Binding affinity for human 5 alpha reductase 1 isozyme 9135028
3-oxo-5-alpha-steroid 4-dehydrogenase 1 Ki = 2200.0 nM 5.66 In vitro inhibitory activity against human type 1 5-alpha reductase 8057283
3-oxo-5-alpha-steroid 4-dehydrogenase 1 Ki = 2200.0 nM 5.66 Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... 8277514

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
9135028 10.1021/jm960697s 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 1
8057283 10.1021/jm00041a014 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
8057283 10.1021/jm00041a014 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1
8057283 10.1021/jm00041a014 Unchecked 1
8277514 10.1021/jm00078a022 3-oxo-5-alpha-steroid 4-dehydrogenase 1 1
8277514 10.1021/jm00078a022 3-oxo-5-alpha-steroid 4-dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine