Compound Detail
CHEMBL5393988
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COc1cc2c(cc1CN1CCC[C@H]1C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
Basic Information
| ChEMBL ID | CHEMBL5393988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMAUCDQKWRSGKJ-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
4.52
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.86
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 | 6.86 | 6.86 | 138.8 | 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 | = | 138.8 | nM | 6.86 | Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown orig... | 36579489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36579489 | 10.1021/acs.jmedchem.2c01801 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine