Compound Detail
CHEMBL5987893
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COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H]5COC(=O)C5)cn4)c3C)c2C)ncc1CN[C@H]1COC(=O)C1
Basic Information
| ChEMBL ID | CHEMBL5987893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUOQPIFNZSCYCD-CLJLJLNGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
708.8
MW (Da)
4.09
ALogP
12
HBA
4
HBD
179.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.85
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 | 9.85 | 9.85 | 0.1 | 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 | = | 0.14 | nM | 9.85 | PD1-PDL1 HTRF Binding Activity Test: The effect of compounds and positive compou... | - |
Data from ChEMBL 36 via Core Engine