Compound Detail
CHEMBL3741304
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C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3741304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOCGDIORWNNYOP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
712.9
MW (Da)
8.22
ALogP
9
HBA
2
HBD
120.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 32.0 | nM | 7.5 | Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescenc... | 26487917 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | 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 | Prostaglandin G/H synthase 2 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Prostaglandin G/H synthase 1 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Epidermal growth factor receptor | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | NON-PROTEIN TARGET | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine