Compound Detail
CHEMBL5405168
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Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL5405168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLWLHSUYZWZGEI-SSEXGKCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
5.00
ALogP
8
HBA
3
HBD
130.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.65
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 | 8.65 | 8.65 | 2.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.28 | 8.28 | 5.3 | 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 | = | 2.25 | nM | 8.65 | Inhibition of PD-I/PD-L1 interaction (unknown origin) | 37196547 |
| Unchecked | IC50 | = | 5.3 | nM | 8.28 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: The interaction of P... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37196547 | 10.1016/j.ejmech.2023.115465 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine