Compound Detail
CHEMBL4877207
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Basic Information
| ChEMBL ID | CHEMBL4877207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAOPXESXRAWSHS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.05
ALogP
7
HBA
1
HBD
72.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.95
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.95 | 7.835 | 11.2 | 2 |
| T-cell CHEMBL614309 | EC50 | 5.7 | 5.7 | 2010.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3733 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 11.2 | nM | 7.95 | Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured af... | 33938739 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 18.9 | nM | 7.72 | Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated ... | 37596975 |
| T-cell | EC50 | = | 2010.0 | nM | 5.7 | Prevention of antiCD3 antibody/PD-L1-repressed mouse T cell proliferation incuba... | 33938739 |
| Jurkat | IC50 | = | 16300.0 | nM | 4.79 | Cytotoxicity against human Jurkat cells incubated for 48 hrs by CCK-8 assay | 33938739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33938739 | 10.1021/acs.jmedchem.0c01958 | CT26 | 9 |
| 37596975 | 10.1021/acs.jmedchem.3c00264 | T-cell | 4 |
| 33938739 | 10.1021/acs.jmedchem.0c01958 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 3 |
| 33938739 | 10.1021/acs.jmedchem.0c01958 | 4T1 | 2 |
| 33938739 | 10.1021/acs.jmedchem.0c01958 | ADMET | 2 |
| 33938739 | 10.1021/acs.jmedchem.0c01958 | Jurkat | 1 |
| 33938739 | 10.1021/acs.jmedchem.0c01958 | T-cell | 1 |
| 37596975 | 10.1021/acs.jmedchem.3c00264 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 37596975 | 10.1021/acs.jmedchem.3c00264 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine