Compound Detail
CHEMBL5179764
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O=C(O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
Basic Information
| ChEMBL ID | CHEMBL5179764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWWZNLVUMPOSM-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.9
MW (Da)
5.86
ALogP
6
HBA
3
HBD
100.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
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 | 8.96 | 8.96 | 1.1 | 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 | = | 1.1 | nM | 8.96 | Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF b... | 38665838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454550 | 10.1016/j.ejmech.2021.113170 | B16-F10 | 1 |
| 38665838 | 10.1039/d3md00655g | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine