Compound Detail
CHEMBL5549774
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O=C(O)C1CCN(CCCCOc2cccc(-c3cccc(COc4cc(OCc5ccc6nonc6c5)c(CN[C@H](CO)C(=O)O)cc4Cl)c3Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5549774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXUNDVRWIGVOFU-PGUFJCEWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
793.7
MW (Da)
6.85
ALogP
11
HBA
4
HBD
176.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.06
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 | 8.06 | 8.06 | 8.8 | 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 | = | 8.8 | nM | 8.06 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HT... | 38465588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine