Compound Detail
CHEMBL6014494
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COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5C[C@H](O)C[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1C[C@H](O)C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL6014494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKULDDQUEASVMI-ITJJFNIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
768.8
MW (Da)
3.32
ALogP
12
HBA
6
HBD
224.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.6
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 | 9.6 | 9.6 | 0.2 | 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 | = | 0.25 | nM | 9.6 | PD1-PDL1 HTRF Binding Activity Test: The effect of compounds and positive compou... | - |
Data from ChEMBL 36 via Core Engine