Compound Detail
CHEMBL4061613
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Basic Information
| ChEMBL ID | CHEMBL4061613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWIRGLMFWXSACP-SANMLTNESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.36
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | IC50 | 8.22 | 7.75 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | IC50 | = | 6.0 | nM | 8.22 | Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in P... | 28613862 |
| Programmed cell death 1 ligand 1 | IC50 | = | 53.0 | nM | 7.28 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613862 | 10.1021/acs.jmedchem.7b00293 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine