Compound Detail
CHEMBL3355884
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COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3355884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYIBTJIYLFPFBX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
6.72
ALogP
10
HBA
1
HBD
126.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.54 | 7.54 | 28.5 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.73 | 5.705 | 1870.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 28.5 | nM | 7.54 | Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay | 25462282 |
| HT-29 | IC50 | = | 1870.0 | nM | 5.73 | Cytotoxicity against human HT-29 cells after 72 hrs under normoxia conditions by... | 25462282 |
| HT-29 | IC50 | = | 2070.0 | nM | 5.68 | Cytotoxicity against human HT-29 cells after 72 hrs under hypoxia conditions by ... | 25462282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25462282 | 10.1016/j.ejmech.2014.11.010 | HT-29 | 2 |
| 25462282 | 10.1016/j.ejmech.2014.11.010 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine