Compound Detail
CHEMBL4084368
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Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
Basic Information
| ChEMBL ID | CHEMBL4084368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWNXGZKSIKQKAH-SSEXGKCCSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
5.31
ALogP
8
HBA
3
HBD
130.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | IC50 | 8.65 | 8.65 | 2.2 | 2 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 8.65 | 8.64 | 2.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | IC50 | = | 2.25 | nM | 8.65 | Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in P... | 28613862 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 2.25 | nM | 8.65 | Antagonist activity at human C-terminal His-tagged PD-L1 (18 to 239 residues)/hu... | 34055224 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 2.25 | nM | 8.65 | Inhibition of human PD-1/PD-L1 interaction | 31761384 |
| Programmed cell death 1 ligand 1 | IC50 | = | 2.25 | nM | 8.65 | Inhibition of PD-1 (unknown origin) | 33773287 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human PD-1/PDL1 by HTRF assay | 33517226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613862 | 10.1021/acs.jmedchem.7b00293 | Programmed cell death 1 ligand 1 | 5 |
| 33517226 | 10.1016/j.bmc.2021.116038 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 33517226 | 10.1016/j.bmc.2021.116038 | Jurkat | 1 |
| 34055224 | 10.1021/acsmedchemlett.1c00033 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 31761384 | 10.1016/j.ejmech.2019.111876 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 33773287 | 10.1016/j.ejmech.2021.113356 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine