Compound Detail
CHEMBL5439310
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COCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
Basic Information
| ChEMBL ID | CHEMBL5439310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRLHLAOYVWHMOE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
586.1
MW (Da)
6.25
ALogP
8
HBA
1
HBD
94.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
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 | 7.72 | 7.72 | 19.0 | 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 | = | 19.0 | nM | 7.72 | Inhibition of PD-1 binding to human PD-L1 by HTRF assay | 38442487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38442487 | 10.1021/acs.jmedchem.3c02342 | No relevant target | 1 |
| 38442487 | 10.1021/acs.jmedchem.3c02342 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine