Compound Detail
CHEMBL4873902
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CS(=O)(=O)Nc1ccc(-c2cc3c(cc2Cl)[nH]c(=O)n2nc(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nc32)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4873902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZFBLYGBZLKADP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
842.7
MW (Da)
6.68
ALogP
11
HBA
6
HBD
221.0
PSA (Ų)
0.07
QED
4
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 CHEMBL4630879 | Kd | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 | Kd | = | 250.0 | nM | 6.6 | Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Esc... | 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