Compound Detail
CHEMBL309282
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Basic Information
| ChEMBL ID | CHEMBL309282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWYREGSYPCNZTL-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
6.12
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.92
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor beta CHEMBL2008 | Kd | 8.92 | 8.92 | 1.2 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Kd | 6.93 | 6.93 | 118.0 | 1 |
| Cytochrome P450 26B1 CHEMBL3713687 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor beta | Kd | = | 1.2 | nM | 8.92 | Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 tran... | 8691435 |
| Retinoic acid receptor gamma | Kd | = | 3.0 | nM | 8.52 | Apparent binding constant against Retinoic acid receptor gamma in HeLa cell GAl-... | 8691435 |
| Retinoic acid receptor alpha | Kd | = | 118.0 | nM | 6.93 | Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-... | 8691435 |
| Cytochrome P450 26B1 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using ... | 26918322 |
| Cytochrome P450 26A1 | IC50 | = | 1630.0 | nM | 5.79 | Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using ... | 26918322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00523-9 | Retinoic acid receptor alpha | 2 |
| - | 10.1016/S0960-894X(96)00523-9 | Retinoic acid receptor beta | 2 |
| - | 10.1016/S0960-894X(96)00523-9 | Retinoic acid receptor gamma | 2 |
| - | 10.1016/S0960-894X(96)00524-0 | Retinoic acid receptor alpha | 2 |
| - | 10.1016/S0960-894X(96)00524-0 | Retinoic acid receptor beta | 2 |
| - | 10.1016/S0960-894X(96)00524-0 | Retinoic acid receptor gamma | 2 |
| 8691435 | 10.1021/jm9502293 | Retinoic acid receptor alpha | 1 |
| 8691435 | 10.1021/jm9502293 | Retinoic acid receptor beta | 1 |
| 8691435 | 10.1021/jm9502293 | Retinoic acid receptor gamma | 1 |
| - | 10.1016/S0960-894X(96)00523-9 | Mus musculus | 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