Compound Detail
CHEMBL5517955
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Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5517955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJKKZFWOKSTCPX-SSEXGKCCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
5.18
ALogP
7
HBA
3
HBD
128.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
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 | 7.4 | 7.4 | 39.5 | 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 | = | 39.53 | nM | 7.4 | 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