Compound Detail
CHEMBL4578475
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COc1cc(OCc2cccc(-c3cccc(COc4ccc(CN[C@H](CO)C(=O)O)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CN[C@H](CO)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4578475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHTFKMFRAYRFAI-XRSDMRJBSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
790.9
MW (Da)
5.05
ALogP
12
HBA
6
HBD
212.7
PSA (Ų)
0.06
QED
4
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.02
Kd 1 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 9.68 | 9.68 | 0.2 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | Kd | = | 0.21 | nM | 9.68 | Binding affinity to FC-tagged human PDL1 by SPR assay | 31351692 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | EC50 | = | 9500.0 | nM | 5.02 | 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 | 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