Compound Detail
CHEMBL5417900
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COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Basic Information
| ChEMBL ID | CHEMBL5417900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNQXEIRWTJRESO-PGBOGTMQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
1.50
ALogP
12
HBA
5
HBD
164.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.79
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 | 6.79 | 6.79 | 163.9 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.34 | 4.34 | 46000.0 | 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 | = | 163.9 | nM | 6.79 | Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by H... | 37226718 |
| Jurkat | IC50 | = | 46000.0 | nM | 4.34 | Cytotoxicity against human Jurkat cells assessed as cell growth inhibition incub... | 37226718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37226718 | 10.1021/acs.jmedchem.2c01347 | Jurkat | 1 |
| 37226718 | 10.1021/acs.jmedchem.2c01347 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine