Compound Detail
CHEMBL5078455
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Basic Information
| ChEMBL ID | CHEMBL5078455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHFXYBDSOWECNI-QHCPKHFHSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.3
MW (Da)
6.90
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 5.18
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 | 7.82 | 7.82 | 15.0 | 2 |
| 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 |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of PD-1/PDL-1 (unknown origin) binding | 34670084 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human PD-1/PD-L1 interaction incubated for 2 hr by HTRF assay | 38996937 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | EC50 | = | 6600.0 | nM | 5.18 | Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells co-cultured with CH... | 38996937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38996937 | 10.1016/j.bmcl.2024.129882 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 2 |
| 34670084 | 10.1021/acs.jmedchem.1c01409 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine