Compound Detail
CHEMBL180856
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Basic Information
| ChEMBL ID | CHEMBL180856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNPARDFAECDMGN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
5.15
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 7.3 | 7.3 | 50.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 50.0 | nM | 7.3 | Potency towards cytochrome P 450 26 enzyme activity | 15745819 |
| Cytochrome P450 26A1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of CYP26A1 (unknown origin) | 26365710 |
| Cytochrome P450 26A1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of CYP26A1 (unknown origin) | 30108886 |
| Cytochrome P450 3A4 | IC50 | = | 200.0 | nM | 6.7 | Selectivity towards cytochrome P450 3A4 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 |
| 26365710 | 10.1016/j.bmc.2015.08.019 | Cytochrome P450 26A1 | 1 |
| 30108886 | 10.1039/C7MD00067G | Cytochrome P450 26A1 | 1 |
Data from ChEMBL 36 via Core Engine