Compound Detail
CHEMBL296302
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL296302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEKUREUPHOHRBM-NQXGGYSKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.7
MW (Da)
7.56
ALogP
3
HBA
2
HBD
69.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.76 | 5.76 | 1750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 1750.0 | nM | 5.76 | Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporte... | 19911773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 9873420 | 10.1016/s0960-894x(98)00295-9 | SK-MEL-2 | 1 |
| 9873420 | 10.1016/s0960-894x(98)00295-9 | KB | 1 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine