Compound Detail
CHEMBL5184124
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O[C@H](c1ccc([C@@H](O)[C@@H](c2ccccn2)[C@H](Nc2ccccn2)c2ccccc2)cc1)[C@@H](c1ccccn1)[C@H](Nc1ccccn1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5184124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIWCKBWFYUCBAI-LVFDAWRISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
684.8
MW (Da)
8.61
ALogP
8
HBA
4
HBD
116.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatic sodium/bile acid cotransporter CHEMBL5287 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Hepatitis delta virus CHEMBL4888466 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatic sodium/bile acid cotransporter | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide bindi... | 36111355 |
| Hepatitis delta virus | IC50 | = | 70000.0 | nM | 4.16 | Antiviral activity against hepatitis D virus infected in human HepG2-hNTCP cells... | 36111355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Hepatic sodium/bile acid cotransporter | 1 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Unchecked | 1 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Hepatitis delta virus | 1 |
Data from ChEMBL 36 via Core Engine