Compound Detail
CHEMBL3234869
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
COc1cc(C2CCN(c3cc(N4CC[C@H]4C(=O)NCCc4ccc(C#N)cc4)nc(C(F)(F)F)n3)CC2)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3234869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIAGWRWRFOVUSG-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
608.6
MW (Da)
4.40
ALogP
8
HBA
2
HBD
131.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2277.46 | ng.hr.mL-1 | Mus musculus |
| CL | 14.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24666203 | 10.1021/jm401731q | G-protein coupled bile acid receptor 1 | 4 |
| 24666203 | 10.1021/jm401731q | Caco-2 | 3 |
| 24666203 | 10.1021/jm401731q | Liver | 1 |
| 24666203 | 10.1021/jm401731q | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine