Compound Detail
CHEMBL1682900
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Basic Information
| ChEMBL ID | CHEMBL1682900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJPKQUVDOTUNRO-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
2.70
ALogP
3
HBA
3
HBD
78.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450c11B3 CHEMBL1687684 | IC50 | 7.89 | 7.275 | 13.0 | 2 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.82 | 7.5967 | 15.0 | 3 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.15 | 6700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450c11B3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of 11-hydroxylase activity in Sprague-Dawley rat adrenal gland | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of 17,20 lyase activity in human | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of 17,20 lyase activity in human | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of 17,20 lyase activity in human | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes | 21316976 |
| Cytochrome P450c11B3 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of 11-hydroxylase activity in Sprague-Dawley rat adrenal gland | 21316976 |
| Cytochrome P450 3A4 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human CYP3A4 | 21316976 |
| Cytochrome P450 3A4 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human CYP3A4 | 21316976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316976 | 10.1016/j.bmc.2011.01.017 | Steroid 17-alpha-hydroxylase/17,20 lyase | 6 |
| 21316976 | 10.1016/j.bmc.2011.01.017 | Cytochrome P450 3A4 | 3 |
| 21316976 | 10.1016/j.bmc.2011.01.017 | Cytochrome P450c11B3 | 2 |
Data from ChEMBL 36 via Core Engine