Compound Detail
CHEMBL179825
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Basic Information
| ChEMBL ID | CHEMBL179825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMYMOUHNOWZKMI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.87
ALogP
6
HBA
0
HBD
56.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 4.0 | nM | 8.4 | Selectivity towards cytochrome P450 3A4 enzyme activity | 15745819 |
| Cytochrome P450 26A1 | IC50 | = | 100.0 | nM | 7.0 | Potency towards cytochrome P 450 26 enzyme activity | 15745819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 26A1 | 1 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine