Compound Detail
CHEMBL4064157
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Basic Information
| ChEMBL ID | CHEMBL4064157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJLOPKGSLYJEMD-YCVNZHGXSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
3.95
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile salt export pump CHEMBL6020 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.3825 | ng.hr.mL-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile salt export pump | IC50 | = | 27700.0 | nM | 4.56 | Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as... | 23956101 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as... | 23956101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23956101 | 10.1093/toxsci/kft176 | Homo sapiens | 2 |
| 23956101 | 10.1093/toxsci/kft176 | Unchecked | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 28063353 | 10.1016/j.ejmech.2016.12.052 | Mus musculus | 1 |
| 23956101 | 10.1093/toxsci/kft176 | Bile salt export pump | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 2 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 3 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 4 | 1 |
Data from ChEMBL 36 via Core Engine