Compound Detail
CHEMBL323626
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Basic Information
| ChEMBL ID | CHEMBL323626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWFLPURWUQNLIV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
6.41
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cytochrome P450 26B1 CHEMBL3713687 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 170.0 | nM | 6.77 | Effective concentration against Retinoic acid receptor RXR-alpha | 7650690 |
| Cytochrome P450 26B1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using ... | 26918322 |
| Cytochrome P450 26A1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using ... | 26918322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor RXR-alpha | 2 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor alpha | 1 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor beta | 1 |
| 7650690 | 10.1021/jm00017a021 | Retinoic acid receptor gamma | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 26B1 | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 26A1 | 1 |
Data from ChEMBL 36 via Core Engine