Compound Detail
CHEMBL5841622
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COC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CO)C(=O)OC)cn4)c3C)c2C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5841622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZEQOEMBYNCAMO-ROJLCIKYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
744.8
MW (Da)
2.53
ALogP
14
HBA
6
HBD
219.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.19
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 | 10.19 | 9.965 | 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 | = | 0.064 | nM | 10.19 | PD1-PDL1 HTRF Binding Activity Test: The effect of compounds and positive compou... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 0.18 | nM | 9.74 | PD1-PDL1 HTRF Binding Activity Test: The effect of compounds and positive compou... | - |
Data from ChEMBL 36 via Core Engine