Compound Detail
CHEMBL1682893
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Basic Information
| ChEMBL ID | CHEMBL1682893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEYZCKZMDNQROP-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.81
ALogP
3
HBA
3
HBD
78.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 8.22 | 8.215 | 6.0 | 2 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.8 | 7.8 | 16.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.44 | 5.44 | 3600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 6.1 | nM | 8.21 | Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal C... | 21978946 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of 17,20 lyase activity in human | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydrox... | 21978946 |
| Cytochrome P450 3A4 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human CYP3A4 | 21316976 |
| Cytochrome P450 3A4 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone in... | 21978946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316976 | 10.1016/j.bmc.2011.01.017 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 21978946 | 10.1016/j.bmc.2011.08.066 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 21316976 | 10.1016/j.bmc.2011.01.017 | Cytochrome P450 3A4 | 1 |
| 21316976 | 10.1016/j.bmc.2011.01.017 | Unchecked | 1 |
| 21978946 | 10.1016/j.bmc.2011.08.066 | Cytochrome P450 3A4 | 1 |
| 21978946 | 10.1016/j.bmc.2011.08.066 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine