Compound Detail
CHEMBL5087877
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Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5087877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUEOAVHGVDLFGR-SSEXGKCCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.23
ALogP
6
HBA
3
HBD
111.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.34 | 8.34 | 4.5 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.45 | 7.45 | 35.8 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 5.68 | 5.68 | 2075.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.55 | nM | 8.34 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: The interaction of P... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 35.8 | nM | 7.45 | Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubat... | 34115499 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | EC50 | = | 2075.0 | nM | 5.68 | Inhibition of human PD-1/PD-L1 interaction in human Jurkat cells expressing PD-1... | 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 | 3 |
| 34115499 | 10.1021/acs.jmedchem.1c00392 | Jurkat | 1 |
| 34115499 | 10.1021/acs.jmedchem.1c00392 | CHO-K1 | 1 |
| 34115499 | 10.1021/acs.jmedchem.1c00392 | MC-38 | 1 |
Data from ChEMBL 36 via Core Engine