Compound Detail
CHEMBL5549836
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O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNCCN4CCCCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
Basic Information
| ChEMBL ID | CHEMBL5549836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INXBIHGKWQUGEO-PSXMRANNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
778.7
MW (Da)
6.73
ALogP
11
HBA
4
HBD
151.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.62
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 | 7.62 | 7.62 | 23.8 | 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 | = | 23.8 | nM | 7.62 | 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 | 1 |
Data from ChEMBL 36 via Core Engine