Compound Detail
CHEMBL4749472
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Basic Information
| ChEMBL ID | CHEMBL4749472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXEQXFCHNYOLEQ-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
4.92
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.17
IC50 1 meas. best 7.91
Kd 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.91 | 7.91 | 12.2 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | Kd | = | 4.0 | nM | 8.4 | Binding affinity to human PD1-L1 (18-134 residues) expressed in Escherichia coli... | 32936638 |
| Unchecked | IC50 | = | 12.2 | nM | 7.91 | Binding affinity to human PD1 (34-150 residues) extracellular domain C93S mutant... | 32936638 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | EC50 | = | 6800.0 | nM | 5.17 | Inhibition of hPD-1/hPD-L1 immune checkpoint using PD-L1 expressing human aAPCs ... | 32936638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Programmed cell death 1 ligand 1 | 2 |
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 2 |
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Jurkat | 1 |
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine