Compound Detail
CHEMBL4858084
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O=C(c1ncc(CN[C@H]2CC[C@H](O)CC2)s1)N1CCc2c(-c3ccc4ocnc4c3)cccc21
Basic Information
| ChEMBL ID | CHEMBL4858084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIDSQYAOOKLYRM-IYARVYRRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.55
ALogP
7
HBA
2
HBD
91.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
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 | 7.1 | 7.1 | 79.1 | 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 | = | 79.1 | nM | 7.1 | Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured af... | 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