Compound Detail
CHEMBL4075736
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
O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4075736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFMSSBPIIYAKIY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
7.02
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.08 | 8.05 | 8.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 212.34 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 44.0 | nM | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 0.34 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 8.3 | nM | 8.08 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 9.5 | nM | 8.02 | Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promot... | 29148806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Rattus norvegicus | 6 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Bile acid receptor | 4 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Liver | 2 |
| 29148806 | 10.1021/acs.jmedchem.7b00907 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine