Compound Detail
CHEMBL244785
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CC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL244785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSINOMROUCMIEA-ABSMMASCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.7
MW (Da)
5.36
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 4.93 | 4.93 | 11800.0 | 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 | = | 95.0 | nM | 7.02 | Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven ... | 17685603 |
| Bile acid receptor | EC50 | = | 11800.0 | nM | 4.93 | Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven ... | 17685603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17685603 | 10.1021/jm070633p | G-protein coupled bile acid receptor 1 | 2 |
| 17685603 | 10.1021/jm070633p | Bile acid receptor | 2 |
| 17685603 | 10.1021/jm070633p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine