Compound Detail
CHEMBL5426840
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CC(C)OC(=O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
Basic Information
| ChEMBL ID | CHEMBL5426840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYOSMKDITKQNPZ-NDEPHWFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
640.0
MW (Da)
6.72
ALogP
7
HBA
2
HBD
89.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
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 | 7.34 | 7.21 | 45.2 | 2 |
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 | = | 45.2 | nM | 7.34 | Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF b... | 38665838 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 82.3 | nM | 7.08 | In Vitro Activity Assay: In vitro activity evaluation: Cisbio PD-1/PD-L1 binding... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38665838 | 10.1039/d3md00655g | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine