Compound Detail
CHEMBL5559838
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CCN(CC)C(=O)CCOc1cccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5559838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGHXTMBMBWEMTI-JGCGQSQUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
737.6
MW (Da)
6.53
ALogP
10
HBA
3
HBD
156.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.73
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 | 6.73 | 6.73 | 187.5 | 1 |
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 | = | 187.5 | nM | 6.73 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HT... | 38465588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 2 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Jurkat | 1 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | CHO-K1 | 1 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death protein 1 | 1 |
Data from ChEMBL 36 via Core Engine