Compound Detail
CHEMBL4586685
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Basic Information
| ChEMBL ID | CHEMBL4586685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWOBHQNCHHSQSY-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.81
ALogP
8
HBA
3
HBD
110.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
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 | 7.04 | 7.04 | 92.3 | 3 |
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 | = | 92.3 | nM | 7.04 | Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF a... | 30964291 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 92.3 | nM | 7.04 | Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) e... | 32667799 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 92.3 | nM | 7.04 | Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interac... | 33272783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964291 | 10.1021/acs.jmedchem.9b00312 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 4 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 33272783 | 10.1016/j.ejmech.2020.113001 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine