Compound Detail
CHEMBL5808613
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CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5808613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRMSUSCIZQUFOX-CAQRMWTPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
726.9
MW (Da)
5.49
ALogP
9
HBA
5
HBD
174.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 0.3 | nM | 9.52 | Glycocholic acid Uptake Radiometric Assay: ISBT Hu HEK Uptake SPA 13203 IBAT HUM... | - |
| Unchecked | IC50 | = | 0.3 | nM | 9.52 | Pharmaceutical Effect Mean Inhibitory Effect: ISBT Hu HEK Uptake SPA 13203 IBAT ... | - |
| Unchecked | IC50 | = | 0.3 | nM | 9.52 | Pharmaceutical Effect Mean Inhibitory Effect: ISBT Hu HEK Uptake SPA 13203 IBAT ... | - |
Data from ChEMBL 36 via Core Engine