Compound Detail
CHEMBL5512521
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COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1C[C@H](O)C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5512521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKVZTRULKFABML-YKSBVNFPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.91
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.95
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 | 6.95 | 6.95 | 113.2 | 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 | = | 113.23 | nM | 6.95 | Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by H... | 38678826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38678826 | 10.1016/j.ejmech.2024.116433 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine