Compound Detail
CHEMBL4857707
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COc1ccc(S(=O)(=O)Nc2ccc(-c3cc4c(cc3Cl)[nH]c(=O)n3nc(C)nc43)c(C)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4857707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQWYLMDOHWSQNG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.0
MW (Da)
4.33
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 CHEMBL4630879 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 | Ki | = | 110.0 | nM | 6.96 | Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22... | 34597046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34597046 | 10.1021/acs.jmedchem.1c01336 | Hepatitis A virus cellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine