Compound Detail
CHEMBL5411833
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N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2CN2CCCC[C@H]2C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL5411833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUXBNOXGCJZYFQ-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
647.0
MW (Da)
7.63
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 11.0
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 | 11.0 | 11.0 | 0.0 | 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 | = | 0.01 | nM | 11.0 | Inhibition of His-tagged PD-1 (unknown origin)/hFc-tagged PD-L1 (unknown origin)... | 38442487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38442487 | 10.1021/acs.jmedchem.3c02342 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine