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Compound Detail

CHEMBL412425

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C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412425
Phase Preclinical
Structure Type MOL
InChI Key IQDPQNZYVDAQDB-XXRHFDIKSA-N
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

551.6
MW (Da)
7.11
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.43
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36Cl2N2O2
MW 551.56
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.58

Activity Summary

Ki 5 meas. best 7.7
IC50 3 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-oxo-5-alpha-steroid 4-dehydrogenase 2
CHEMBL1856
 IC50 9.92 9.92 0.1 3
3-oxo-5-alpha-steroid 4-dehydrogenase 1
CHEMBL1787
 Ki 7.7 7.7 20.0 3
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1
CHEMBL1958
 Ki 6.29 6.29 510.0 1
Unchecked
CHEMBL612545
 Ki 6.29 6.29 510.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.0 hr Canis lupus familiaris
T1/2 12.0 hr Canis lupus familiaris

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 = 0.12 nM 9.92 Binding affinity for human 5-alpha reductase 2 isozyme 9135028
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 0.12 nM 9.92 In vitro inhibitory activity against human type 2 5-alpha reductase 8057283
3-oxo-5-alpha-steroid 4-dehydrogenase 2 IC50 = 0.12 nM 9.92 Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... 8277514
3-oxo-5-alpha-steroid 4-dehydrogenase 1 Ki = 20.0 nM 7.7 Binding affinity for human 5 alpha reductase 1 isozyme 9135028
3-oxo-5-alpha-steroid 4-dehydrogenase 1 Ki = 20.0 nM 7.7 In vitro inhibitory activity against human type 1 5-alpha reductase 8057283
3-oxo-5-alpha-steroid 4-dehydrogenase 1 Ki = 20.0 nM 7.7 Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... 8277514
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 Ki = 510.0 nM 6.29 Binding affinity for 3-beta-hydroxysteroid dehydrogenase 9135028
Unchecked Ki = 510.0 nM 6.29 In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... 8057283

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
8057283 10.1021/jm00041a014 Rattus norvegicus 1
8057283 10.1021/jm00041a014 Canis familiaris 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
8277514 10.1021/jm00078a022 Rattus norvegicus 1
8277514 10.1021/jm00078a022 Canis familiaris 1

Data from ChEMBL 36 via Core Engine