Compound Detail
CHEMBL4865206
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CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1
Basic Information
| ChEMBL ID | CHEMBL4865206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYQDGSZLEYFTTB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
612.1
MW (Da)
6.34
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.96 | 7.68 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.3 | nM | 8.28 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: The interaction of P... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of PD-1 binding to human PD-L1 by HTRF assay | 38442487 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interac... | 33272783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33272783 | 10.1016/j.ejmech.2020.113001 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 3 |
| 33272783 | 10.1016/j.ejmech.2020.113001 | Unchecked | 1 |
| 38442487 | 10.1021/acs.jmedchem.3c02342 | No relevant target | 1 |
| 38442487 | 10.1021/acs.jmedchem.3c02342 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine