Compound Detail
CHEMBL4062686
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(F)c(CNC[C@@H](O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL4062686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUBRFEROHJGRBO-FQEVSTJZSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
4.22
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | IC50 | 7.1 | 7.1 | 80.0 | 3 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.1 | 7.1 | 80.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | IC50 | = | 80.0 | nM | 7.1 | Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in P... | 28613862 |
| Programmed cell death 1 ligand 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of PD-L1 (unknown origin) | 30020783 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human PD-1/PDL1 by HTRF assay | 33517226 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interac... | 33272783 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human PD-1/PD-L1 interaction | 31761384 |
| Programmed cell death 1 ligand 1 | IC50 | = | 80.0 | nM | 7.1 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613862 | 10.1021/acs.jmedchem.7b00293 | Programmed cell death 1 ligand 1 | 6 |
| 30020783 | 10.1021/acs.jmedchem.8b00541 | Programmed cell death 1 ligand 1 | 1 |
| 30384043 | 10.1016/j.ejmech.2018.10.044 | Programmed cell death 1 ligand 1 | 1 |
| 33517226 | 10.1016/j.bmc.2021.116038 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 33272783 | 10.1016/j.ejmech.2020.113001 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 31761384 | 10.1016/j.ejmech.2019.111876 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine