Compound Detail
CHEMBL407717
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL407717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMRPGKVKISIQBV-BJMCWZGWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
316.5
MW (Da)
4.80
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.54 | 6.54 | 290.0 | 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 | = | 290.0 | nM | 6.54 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 926114 | 10.1021/jm00219a006 | Progesterone receptor | 3 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 14561088 | 10.1021/jm030861t | Nuclear receptor subfamily 1 group I member 3 | 1 |
| 7359520 | 10.1021/jm00175a019 | HEp-2 | 1 |
| 926114 | 10.1021/jm00219a006 | Unchecked | 1 |
| 25634041 | 10.1021/jm501676v | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine