Compound Detail
CHEMBL3741490
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Basic Information
| ChEMBL ID | CHEMBL3741490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTLKTHNRZJKPRP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.75
ALogP
7
HBA
2
HBD
85.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescenc... | 26487917 |
| NON-PROTEIN TARGET | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human HCC827 cells after 72 hrs by CCK-8 assa... | 26487917 |
| A-431 | IC50 | = | 1270.0 | nM | 5.9 | 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 | Prostaglandin G/H synthase 1 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Epidermal growth factor receptor | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | Prostaglandin G/H synthase 2 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | NON-PROTEIN TARGET | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | A-431 | 1 |
| 26487917 | 10.1021/acsmedchemlett.5b00286 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine