Compound Detail
CHEMBL4125910
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N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4125910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUMANIXVQCIGQL-AJNGGQMLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
-3.06
ALogP
8
HBA
8
HBD
228.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lymphocyte antigen 96 CHEMBL2375202 | Kd | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lymphocyte antigen 96 | Kd | = | 650.0 | nM | 6.19 | Binding affinity to human MD-2 (17 to 160 residues) assessed as reduction in MD-... | 29268019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29268019 | 10.1021/acs.jmedchem.7b01136 | Lymphocyte antigen 96 | 1 |
Data from ChEMBL 36 via Core Engine