Compound Detail
CHEMBL4284841
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COc1ccc(C2=C(C#N)C3=NC4=Nc5ccc(S(=O)(=O)N6CCOCC6)cc5C4=NC3C(O)=C2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL4284841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADQDJQPRNJWPEK-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.70
ALogP
10
HBA
1
HBD
160.7
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7240.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.01 | 5.01 | 9730.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.92 | 4.92 | 11890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 108.0 | nM | 6.97 | Inhibition of EGFR in human HepG2 cells | 30096580 |
| Unchecked | IC50 | = | 7240.0 | nM | 5.14 | Cytotoxicity against human Caco cells after 24 hrs by SRB assay | 30096580 |
| HepG2 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay | 30096580 |
| HCT-116 | IC50 | = | 9730.0 | nM | 5.01 | Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay | 30096580 |
| MCF7 | IC50 | = | 11890.0 | nM | 4.92 | Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay | 30096580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30096580 | 10.1016/j.ejmech.2018.06.061 | MCF7 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | Unchecked | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | HCT-116 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | HepG2 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | WI-38 | 1 |
| 30096580 | 10.1016/j.ejmech.2018.06.061 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine