Compound Detail
CHEMBL5771886
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Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(Cl)c3o2)c1C
Basic Information
| ChEMBL ID | CHEMBL5771886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBRIGZRDFCLLRD-YOOWCYLZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
874.8
MW (Da)
9.86
ALogP
10
HBA
2
HBD
162.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
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 | 7.26 | 6.88 | 55.0 | 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 | = | 55.0 | nM | 7.26 | PD-1/PD-L1 Homogeneous Time-Resolved Fluorescence (HTRF) Binding Assay: The assa... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 55.0 | nM | 7.26 | PD-1/PD-L1 Homogeneous Time-Resolved Fluorescence (HTRF) Binding Assay: The assa... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 750.0 | nM | 6.12 | TBD: TBD | - |
Data from ChEMBL 36 via Core Engine