Compound Detail
CHEMBL3740016
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C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3740016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLRMAKGIDGHCAK-FMFFXOCNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
717.8
MW (Da)
7.60
ALogP
9
HBA
1
HBD
114.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human HCC827 cells after 72 hrs by CCK-8 assa... | 26487917 |
| A-431 | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human A431 cells after 72 hrs by CCK-8 assay | 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