Compound Detail
CHEMBL5079158
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Cl.O=C1CC[C@@H](CNCc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Cl)cc2OCc2ccc3nonc3c2)N1
Basic Information
| ChEMBL ID | CHEMBL5079158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZQVWHXAGPLDTJ-JIDHJSLPSA-N |
| Parent Compound | CHEMBL5095727 |
| Active Moiety | CHEMBL5095727 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.5
MW (Da)
6.72
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.67
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 | 7.67 | 7.67 | 21.6 | 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 | = | 21.6 | nM | 7.67 | Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubat... | 34115499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34115499 | 10.1021/acs.jmedchem.1c00392 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine