Compound Detail
CHEMBL4848599
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Cc1cnccc1-c1cc2c(cc1Cl)[nH]c(=O)n1nc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc21
Basic Information
| ChEMBL ID | CHEMBL4848599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEIVDMIUXUREQM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
699.1
MW (Da)
5.81
ALogP
10
HBA
4
HBD
192.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 CHEMBL4630879 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis A virus cellular receptor 2 | Kd | = | 2000.0 | nM | 5.7 | 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