Compound Detail
CHEMBL5271819
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Cc1c(COc2cc(OCc3ccc(OC(F)(F)F)cc3)c(N3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5271819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNHKHRGZHCWAHK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
626.1
MW (Da)
8.82
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
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 | 7.25 | 6.535 | 56.6 | 2 |
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 | = | 56.58 | nM | 7.25 | Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay | 36126447 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human PD-1/PDL1 protein-protein interaction by luminescence proxim... | 36126447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36126447 | 10.1016/j.bmc.2022.117001 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 2 |
Data from ChEMBL 36 via Core Engine