Compound Detail
CHEMBL4638650
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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4638650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOBZZTLRKOANDJ-GDLZYMKVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.0
MW (Da)
5.88
ALogP
6
HBA
3
HBD
111.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
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 | 8.17 | 8.135 | 6.7 | 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 | = | 6.7 | nM | 8.17 | Inhibition of PD-1 binding to human PD-L1 by HTRF assay | 38442487 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay | 32667799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32667799 | 10.1021/acs.jmedchem.0c00574 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | A549 | 1 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | MCF7 | 1 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | B16-F10 | 1 |
| 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