Compound Detail
CHEMBL5086579
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O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1
Basic Information
| ChEMBL ID | CHEMBL5086579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBHZMFFIWDVISS-AREMUKBSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
5.89
ALogP
8
HBA
3
HBD
126.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
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 | 8.48 | 8.48 | 3.3 | 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 | = | 3.3 | nM | 8.48 | 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