Compound Detail
CHEMBL4640380
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Cc1c(/C=C/C(=O)c2cc(CN3CCN(c4cccc([N+](=O)[O-])c4)CC3)ccc2O)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL4640380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRYQSFHTCNSQHQ-FMIVXFBMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.27
ALogP
8
HBA
1
HBD
105.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.71
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 | 4.71 | 4.71 | 19300.0 | 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 | = | 19300.0 | nM | 4.71 | Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay | 32667799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32667799 | 10.1021/acs.jmedchem.0c00574 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine