Compound Detail
CHEMBL4060410
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COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N
Basic Information
| ChEMBL ID | CHEMBL4060410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMCLZDDAMNYNMJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116055 |
| Active Moiety | CHEMBL4116055 |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
6.02
ALogP
9
HBA
1
HBD
103.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 96.23 | ng.hr.mL-1 | Mus musculus |
| CL | 1211.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 102.0 | nM | Mus musculus |
| Cmax | 385.0 | nM | Mus musculus |
| Cmax | 10980.0 | nM | Mus musculus |
| T1/2 | 0.02 | hr | Mus musculus |
| T1/2 | 5.283 | hr | Mus musculus |
| Tmax | 0.75 | hr | 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 | = | 0.4 | nM | 9.4 | Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 24.0 | nM | 7.62 | Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accu... | 28414465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Mus musculus | 19 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | ADMET | 8 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | G-protein coupled bile acid receptor 1 | 4 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Liver | 3 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | No relevant target | 2 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Plasma | 1 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Ileum | 1 |
| 28414465 | 10.1021/acs.jmedchem.6b01873 | Colon | 1 |
Data from ChEMBL 36 via Core Engine