Compound Detail
CHEMBL4860618
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O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccc5ocnc5c4)cccc32)s1
Basic Information
| ChEMBL ID | CHEMBL4860618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFEINXVXGSOGOP-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.20
ALogP
7
HBA
1
HBD
99.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.74
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 | 6.74 | 6.74 | 182.2 | 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 | = | 182.2 | nM | 6.74 | 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