Compound Detail
CHEMBL2111947
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C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1
Basic Information
| ChEMBL ID | CHEMBL2111947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUKGIXVCYSGPFV-YHVBFONYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
3.90
ALogP
2
HBA
2
HBD
42.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | Ki | = | 3.0 | nM | 8.52 | Binding affinity for Cytochrome P450 17 from rat testicular microsomes | 11087568 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | Ki | = | 8.0 | nM | 8.1 | Binding affinity for Cytochrome P450 17 from human testicular microsomes | 11087568 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Cytochrome P450 17 from rat testicular microsomes | 11087568 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 540.0 | nM | 6.27 | Tested for inhibitory activity against Cytochrome P450 17 from human testicular ... | 11087568 |
| Thromboxane-A synthase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of thromboxane synthase P450 TXA2 | 11087568 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Steroid 5-alpha-reductase type 2 isozyme | 11087568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087568 | 10.1021/jm991070n | Steroid 17-alpha-hydroxylase/17,20 lyase | 4 |
| 11087568 | 10.1021/jm991070n | Rattus norvegicus | 2 |
| 11087568 | 10.1021/jm991070n | Thromboxane-A synthase | 1 |
| 11087568 | 10.1021/jm991070n | Aromatase | 1 |
| 11087568 | 10.1021/jm991070n | Cholesterol side-chain cleavage enzyme, mitochondrial | 1 |
| 11087568 | 10.1021/jm991070n | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine