Compound Detail
CHEMBL433178
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C/C(=C\c1ncc(C(=O)O)n1S(=O)(=O)N(C)C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Basic Information
| ChEMBL ID | CHEMBL433178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLALMZNPJBBFCN-FOWTUZBSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
4.45
ALogP
5
HBA
1
HBD
92.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 59.0 | nM | 7.23 | Agonist activity for retinoic acid receptor RXR alpha in transcriptional activat... | - |
| Retinoic acid receptor RXR-gamma | EC50 | = | 86.0 | nM | 7.07 | Agonist activity for retinoic acid receptor RXR gamma in transcriptional activat... | - |
| Retinoic acid receptor RXR-beta | EC50 | = | 180.0 | nM | 6.75 | Agonist activity for retinoic acid receptor RXR beta in transcriptional activati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00455-3 | Retinoic acid receptor alpha | 1 |
| - | 10.1016/0960-894X(95)00455-3 | Retinoic acid receptor beta | 1 |
| - | 10.1016/0960-894X(95)00455-3 | Retinoic acid receptor gamma | 1 |
| - | 10.1016/0960-894X(95)00455-3 | Retinoic acid receptor RXR-alpha | 1 |
| - | 10.1016/0960-894X(95)00455-3 | Retinoic acid receptor RXR-beta | 1 |
| - | 10.1016/0960-894X(95)00455-3 | Retinoic acid receptor RXR-gamma | 1 |
Data from ChEMBL 36 via Core Engine