Compound Detail
CHEMBL1765565
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CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC/C=C/c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1765565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTXXIIQHWKIYPJ-GSZOGNDYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.8
MW (Da)
7.08
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction ... | 21459580 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 55000.0 | nM | 4.26 | Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as ... | 21459580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459580 | 10.1016/j.bmc.2011.03.004 | Bile acid receptor | 11 |
| 21459580 | 10.1016/j.bmc.2011.03.004 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine