Compound Detail
CHEMBL5831012
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COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CC(O)C6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5831012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPMDIFZFWADTNP-FQEVSTJZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
690.6
MW (Da)
4.92
ALogP
10
HBA
3
HBD
134.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
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 | 10.22 | 10.22 | 0.1 | 2 |
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 | = | 0.06 | nM | 10.22 | Biochemical Protein-Protein Interaction Assay: Compounds were tested in biochemi... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 0.06 | nM | 10.22 | Biochemical Protein-Protein Interaction Assay: Compounds were tested in biochemi... | - |
Data from ChEMBL 36 via Core Engine