Compound Detail
CHEMBL3740850
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C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3740850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBAKNRRHHNECIM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.27
ALogP
9
HBA
1
HBD
101.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.61 | 4.61 | 24480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 72.0 | nM | 7.14 | Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescenc... | 26487917 |
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human HCC827 cells after 72 hrs by CCK-8 assa... | 26487917 |
| A-431 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human A431 cells after 72 hrs by CCK-8 assay | 26487917 |
| Prostaglandin G/H synthase 2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of COX-2 in human HCC827 cells assessed as decrease in PGE2 level by ... | 26487917 |
| Prostaglandin G/H synthase 1 | IC50 | = | 24480.0 | nM | 4.61 | Inhibition of Ovine COX-1 preincubated for 15 mins by fluorescence analysis | 26487917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26487917 | 10.1021/acsmedchemlett.5b00286 | ADMET | 20 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Prostaglandin G/H synthase 2 | 2 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Epidermal growth factor receptor | 2 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Prostaglandin G/H synthase 1 | 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