Compound Detail
CHEMBL4765124
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Basic Information
| ChEMBL ID | CHEMBL4765124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACKVFEIIXDXISB-DEOSSOPVSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
6.13
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.83
EC50 1 meas. best 5.18
Kd 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.83 | 8.325 | 1.5 | 2 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 8.49 | 8.49 | 3.2 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.47 | nM | 8.83 | Binding affinity to Fc-tagged human PD-1 assessed as induction of dissociation o... | 32936638 |
| Programmed cell death 1 ligand 1 | Kd | = | 3.2 | nM | 8.49 | Binding affinity to human PD1-L1 (18-134 residues) expressed in Escherichia coli... | 32936638 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | 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 | = | 6600.0 | nM | 5.18 | 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 protein 1/Programmed cell death 1 ligand 1 | 5 |
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Unchecked | 3 |
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Programmed cell death 1 ligand 1 | 3 |
| 32936638 | 10.1021/acs.jmedchem.0c01260 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine