Compound Detail
CHEMBL4644097
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(OCc3cccc(C#N)c3)c(CN3CC[C@H](O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL4644097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCJACZWANLIGQL-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
6.68
ALogP
7
HBA
1
HBD
84.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.56
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 | 7.56 | 7.56 | 27.5 | 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 | = | 27.5 | nM | 7.56 | 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 |
Data from ChEMBL 36 via Core Engine