Compound Detail
CHEMBL4851678
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CS(=O)(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
Basic Information
| ChEMBL ID | CHEMBL4851678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCUFVMLWWMGBQF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
2.42
ALogP
8
HBA
2
HBD
109.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
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 | 7.35 | 7.35 | 45.1 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.92 | 4.92 | 12100.0 | 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 | = | 45.1 | nM | 7.35 | Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured af... | 33938739 |
| Jurkat | IC50 | = | 12100.0 | nM | 4.92 | Cytotoxicity against human Jurkat cells incubated for 48 hrs by CCK-8 assay | 33938739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33938739 | 10.1021/acs.jmedchem.0c01958 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 33938739 | 10.1021/acs.jmedchem.0c01958 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine