Compound Detail
CHEMBL5190791
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CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1
Basic Information
| ChEMBL ID | CHEMBL5190791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWLQHYGZYCOGIH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.1
MW (Da)
5.80
ALogP
10
HBA
3
HBD
139.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.73
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 | 7.73 | 7.56 | 18.8 | 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 | = | 18.8 | nM | 7.73 | Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction ... | 34839997 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 40.82 | nM | 7.39 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HT... | 38628793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34839997 | 10.1016/j.ejmech.2021.113998 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 38628793 | 10.1021/acsmedchemlett.4c00014 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine