Compound Detail
CHEMBL341591
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
Basic Information
| ChEMBL ID | CHEMBL341591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRFWHRJXDKUGAA-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
329.5
MW (Da)
4.29
ALogP
2
HBA
2
HBD
42.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Ki 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Cholesterol side-chain cleavage enzyme, mitochondrial CHEMBL4813 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 4.46 | 4.46 | 35000.0 | 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 | = | 6.0 | nM | 8.22 | Binding affinity for Cytochrome P450 17 from human testicular microsomes | 11087568 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | Ki | = | 9.0 | nM | 8.05 | Binding affinity for Cytochrome P450 17 from rat testicular microsomes | 11087568 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 400.0 | nM | 6.4 | Tested for inhibitory activity against Cytochrome P450 17 from human testicular ... | 11087568 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 530.0 | nM | 6.28 | Tested for inhibitory activity against Cytochrome P450 17 from rat testicular mi... | 11087568 |
| Cholesterol side-chain cleavage enzyme, mitochondrial | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of P450 scc | 11087568 |
| Aromatase | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of Cytochrome P450 19A1 | 11087568 |
| Thromboxane-A synthase | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of thromboxane synthase P450 TXA2 | 11087568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087568 | 10.1021/jm991070n | Steroid 17-alpha-hydroxylase/17,20 lyase | 4 |
| 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 |
| 11087568 | 10.1021/jm991070n | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine