Compound Detail
CHEMBL583611
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C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL583611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMIXAXLPZCFFCG-BQWNBIDXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
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 3 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.55 | 5.4833 | 2830.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 2830.0 | nM | 5.55 | Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase ... | 25735208 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 3580.0 | nM | 5.45 | Agonist activity at human TGR5 expressed in CHO cells assessed as increase in CR... | 20014870 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 3580.0 | nM | 5.45 | Agonist activity at TGR5 (unknown origin) | 26878262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25735208 | 10.1016/j.bmc.2015.01.048 | G-protein coupled bile acid receptor 1 | 2 |
| 20014870 | 10.1021/jm901390p | G-protein coupled bile acid receptor 1 | 1 |
| 20014870 | 10.1021/jm901390p | Bile acid receptor | 1 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | G-protein coupled bile acid receptor 1 | 1 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine