Compound Detail
CHEMBL4068802
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Basic Information
| ChEMBL ID | CHEMBL4068802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTAXPWDTMINWRK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
287.4
MW (Da)
3.32
ALogP
3
HBA
1
HBD
31.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.61 | 7.61 | 24.3 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 7.53 | 7.53 | 29.8 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.16 | 6.16 | 685.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 24.3 | nM | 7.61 | Inhibition of recombinant human CYP17 expressed in human A549 cell membranes usi... | 28350999 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 29.8 | nM | 7.53 | Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydro... | 28350999 |
| Cytochrome P450 3A4 | IC50 | = | 685.0 | nM | 6.16 | Inhibition of human hepatic CYP3A4 | 28350999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28350999 | 10.1016/j.ejmech.2017.03.037 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 28350999 | 10.1016/j.ejmech.2017.03.037 | Cytochrome P450 1A2 | 2 |
| 28350999 | 10.1016/j.ejmech.2017.03.037 | Cytochrome P450 2C9 | 2 |
| 28350999 | 10.1016/j.ejmech.2017.03.037 | Cytochrome P450 2C19 | 2 |
| 28350999 | 10.1016/j.ejmech.2017.03.037 | Cytochrome P450 2D6 | 2 |
| 28350999 | 10.1016/j.ejmech.2017.03.037 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine