Compound Detail
CHEMBL3741026
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C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3741026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AALSIMHTWOFTTB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
6.30
ALogP
8
HBA
1
HBD
91.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.35 | 4.35 | 44670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 9.0 | nM | 8.05 | Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescenc... | 26487917 |
| 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 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human A431 cells after 72 hrs by CCK-8 assay | 26487917 |
| Prostaglandin G/H synthase 1 | IC50 | = | 44670.0 | nM | 4.35 | 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 | 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