Compound Detail
CHEMBL5483060
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CC1C(=O)N(CC(=O)NCCN(C)C(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5483060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSMBVUGCZNRZOC-DINWUYGQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
956.9
MW (Da)
6.81
ALogP
9
HBA
2
HBD
148.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.83 | 7.83 | 14.9 | 1 |
| Dipeptidyl peptidase 4 CHEMBL3883 | IC50 | 6.65 | 6.65 | 223.6 | 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 | = | 6.0 | nM | 8.22 | Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE... | 36029562 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 14.9 | nM | 7.83 | Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE... | 36029562 |
| Dipeptidyl peptidase 4 | IC50 | = | 223.6 | nM | 6.65 | Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AM... | 36029562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36029562 | 10.1016/j.ejmech.2022.114697 | G-protein coupled bile acid receptor 1 | 2 |
| 36029562 | 10.1016/j.ejmech.2022.114697 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine