Compound Detail
CHEMBL5182195
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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cccnc3)c(CN[C@@H](CCO)C(=O)O)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5182195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEKMEGLVJADDAA-UVTBUIGASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
949.9
MW (Da)
8.40
ALogP
12
HBA
6
HBD
212.7
PSA (Ų)
0.03
QED
4
Ro5 Violations
25
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.4
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 | 10.4 | 10.4 | 0.0 | 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 | = | 0.04 | nM | 10.4 | Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF binding assay | 33454550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454550 | 10.1016/j.ejmech.2021.113170 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine