Compound Detail
CHEMBL1076241
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CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
581.1
MW (Da)
6.14
ALogP
8
HBA
2
HBD
106.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile salt export pump CHEMBL6020 | IC50 | 5.19 | 5.19 | 6490.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 36200.66 | 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 | = | 6490.0 | nM | 5.19 | Inhibition of human BSEP 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 | 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 |
| 23956101 | 10.1093/toxsci/kft176 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine