Compound Detail
CHEMBL4524597
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](CCC(=O)N1CCCC1)[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]3C[C@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4524597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNFLPGMYCVAPPL-SREHDYERSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.7
MW (Da)
3.99
ALogP
4
HBA
3
HBD
81.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.29
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.29 | 5.29 | 5080.0 | 1 |
| Clostridioides difficile CHEMBL614965 | IC50 | 4.42 | 4.42 | 38000.0 | 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 | = | 5080.0 | nM | 5.29 | Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as in... | 31268316 |
| Clostridioides difficile | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of spore germination in Clostridium difficile R20291 assessed as inhi... | 37703709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31268316 | 10.1021/acs.jmedchem.9b00770 | G-protein coupled bile acid receptor 1 | 2 |
| 37703709 | 10.1016/j.ejmech.2023.115788 | Clostridioides difficile | 2 |
| 31268316 | 10.1021/acs.jmedchem.9b00770 | CHO | 1 |
Data from ChEMBL 36 via Core Engine