Compound Detail
CHEMBL5081629
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O=C(O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
Basic Information
| ChEMBL ID | CHEMBL5081629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUHGBSZZOWVTDI-SANMLTNESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.9
MW (Da)
6.00
ALogP
8
HBA
3
HBD
126.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
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 | 8.74 | 8.665 | 1.8 | 2 |
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 | = | 1.8 | nM | 8.74 | Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF b... | 37480153 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubat... | 34115499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34115499 | 10.1021/acs.jmedchem.1c00392 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 37480153 | 10.1021/acs.jmedchem.3c00479 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine