Compound Detail
CHEMBL4455608
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CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)c2nncn2c1
Basic Information
| ChEMBL ID | CHEMBL4455608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQRMUXGSOPHIPV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
2.52
ALogP
9
HBA
3
HBD
142.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.43
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 | 6.43 | 6.43 | 367.0 | 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 | = | 367.0 | nM | 6.43 | Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF a... | 30964291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964291 | 10.1021/acs.jmedchem.9b00312 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine