Compound Detail
CHEMBL345298
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Basic Information
| ChEMBL ID | CHEMBL345298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWIWERVMTLKNLQ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
6.44
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.08
Ki 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor beta CHEMBL3266 | EC50 | 9.08 | 9.08 | 0.8 | 1 |
| Retinoic acid receptor alpha CHEMBL2792 | EC50 | 8.04 | 8.04 | 9.2 | 1 |
| Retinoic acid receptor gamma CHEMBL4177 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Ki | 5.95 | 5.95 | 1120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor beta | EC50 | = | 0.83 | nM | 9.08 | Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 2... | 30792038 |
| Retinoic acid receptor alpha | EC50 | = | 9.2 | nM | 8.04 | Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after ... | 30792038 |
| Retinoic acid receptor gamma | EC50 | = | 11.0 | nM | 7.96 | Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after ... | 30792038 |
| Retinoic acid receptor beta | Ki | = | 26.0 | nM | 7.58 | Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand | 8544175 |
| Retinoic acid receptor gamma | Ki | = | 160.0 | nM | 6.8 | Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radio... | 8544175 |
| Retinoic acid receptor alpha | Ki | = | 1120.0 | nM | 5.95 | Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand | 8544175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Unchecked | 2 |
| 8544175 | 10.1021/jm00026a006 | Retinoic acid receptor alpha | 1 |
| 8544175 | 10.1021/jm00026a006 | Retinoic acid receptor beta | 1 |
| 8544175 | 10.1021/jm00026a006 | Retinoic acid receptor gamma | 1 |
| 8544175 | 10.1021/jm00026a006 | F9 | 1 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Retinoic acid receptor beta | 1 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Retinoic acid receptor alpha | 1 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Retinoic acid receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine