Compound Detail
CHEMBL4473436
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(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
Basic Information
| ChEMBL ID | CHEMBL4473436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQKZHLYETJIJPW-AWSIMMLFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
893.0
MW (Da)
5.89
ALogP
14
HBA
6
HBD
249.4
PSA (Ų)
0.04
QED
4
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
Kd 1 meas. best 10.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 10.72 | 10.72 | 0.0 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | Kd | = | 0.019 | nM | 10.72 | Binding affinity to FC-tagged human PDL1 by SPR assay | 31351692 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | EC50 | = | 1000.0 | nM | 6.0 | Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed a... | 31351692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Programmed cell death 1 ligand 1 | 2 |
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine