Compound Detail
CHEMBL5416482
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL5416482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOPVDUORTYMGAL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.1
MW (Da)
5.94
ALogP
8
HBA
1
HBD
97.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.94
IC50 1 meas. best 7.99
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 | 7.99 | 7.99 | 10.2 | 1 |
| CHO CHEMBL613853 | EC50 | 4.94 | 4.94 | 11600.0 | 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 | = | 10.2 | nM | 7.99 | Inhibition of PD-1 binding to human PD-L1 by HTRF assay | 38442487 |
| CHO | EC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against CHO cells expressing human PD-L1 assessed as cell viability... | 38442487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38442487 | 10.1021/acs.jmedchem.3c02342 | Programmed cell death 1 ligand 1 | 3 |
| 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 |
| 38442487 | 10.1021/acs.jmedchem.3c02342 | CHO | 1 |
Data from ChEMBL 36 via Core Engine