Compound Detail
CHEMBL3742139
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C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)c(OCCOC(=O)C(C)c4cccc(C(=O)c5ccccc5)c4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3742139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNXIKJZTCNQHIO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
837.9
MW (Da)
9.27
ALogP
11
HBA
1
HBD
143.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human HCC827 cells after 72 hrs by CCK-8 assa... | 26487917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26487917 | 10.1021/acsmedchemlett.5b00286 | NON-PROTEIN TARGET | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine