Compound Detail
CHEMBL3793436
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COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4)cc3)n2-c2ccc(F)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3793436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRQBEFYILDBORB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
6.71
ALogP
8
HBA
0
HBD
63.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 10.24 | 10.24 | 0.1 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 10.21 | 10.21 | 0.1 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 207.13 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 754.21 | ng.hr.mL-1 | Mus musculus |
| CL | 79.73 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 47.28 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 264.37 | nM | Rattus norvegicus |
| Cmax | 1411.9 | nM | Mus musculus |
| F | 71.0 | % | Mus musculus |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 0.33 | hr | Mus musculus |
| T1/2 | 0.32 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 0.057 | nM | 10.24 | Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by lucifera... | 26819665 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 0.062 | nM | 10.21 | Agonist activity at mouse TGR5 expressed in CHO-K1 cells after 5 hrs by lucifera... | 26819665 |
| Bile acid receptor | EC50 | = | 6400.0 | nM | 5.19 | Agonist activity at FXR (unknown origin) | 26819665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26819665 | 10.1021/acsmedchemlett.5b00323 | Mus musculus | 12 |
| 26819665 | 10.1021/acsmedchemlett.5b00323 | Rattus norvegicus | 8 |
| 26819665 | 10.1021/acsmedchemlett.5b00323 | G-protein coupled bile acid receptor 1 | 4 |
| 26819665 | 10.1021/acsmedchemlett.5b00323 | Molecular identity unknown | 2 |
| 26819665 | 10.1021/acsmedchemlett.5b00323 | Bile acid receptor | 1 |
| 26819665 | 10.1021/acsmedchemlett.5b00323 | NCI-H716 | 1 |
Data from ChEMBL 36 via Core Engine