Compound Detail
CHEMBL245001
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C[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL245001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMIXAXLPZCFFCG-TWSNYGBESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
4.72
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 4.98 | 4.98 | 10500.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 10500.0 | nM | 4.98 | Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven ... | 17685603 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 25500.0 | nM | 4.59 | Agonist activity at human TGR5 expressed in CHO 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