Compound Detail
CHEMBL520519
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Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4[N+](=O)[O-])C3=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL520519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQJYAXUFAAVGIR-XSFVSMFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
3.94
ALogP
5
HBA
1
HBD
101.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.27 | 5.27 | 5370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 5370.0 | nM | 5.27 | Agonist activity at FXR assessed as activation by cell based luciferase transact... | 18815030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18815030 | 10.1016/j.bmcl.2008.09.027 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine