Compound Detail
CHEMBL4460716
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Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)cc2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
Basic Information
| ChEMBL ID | CHEMBL4460716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVPPTVRGGXBXCS-XRSDMRJBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
760.8
MW (Da)
5.04
ALogP
11
HBA
6
HBD
203.5
PSA (Ų)
0.06
QED
4
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 9.54 | 9.54 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | Kd | = | 0.29 | nM | 9.54 | Binding affinity to FC-tagged human PDL1 by SPR assay | 31351692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Programmed cell death 1 ligand 1 | 1 |
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine