Compound Detail
CHEMBL3360616
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COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3360616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKJQCLDMJYVJDA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
609.0
MW (Da)
5.95
ALogP
11
HBA
1
HBD
135.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.7 | 7.7 | 20.1 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.59 | 5.355 | 2590.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.3 | 5.255 | 5060.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 20.1 | nM | 7.7 | Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay | 25468044 |
| HT-29 | IC50 | = | 2590.0 | nM | 5.59 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 25468044 |
| A549 | IC50 | = | 5060.0 | nM | 5.3 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 25468044 |
| A549 | IC50 | = | 6230.0 | nM | 5.21 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 25468044 |
| HT-29 | IC50 | = | 7640.0 | nM | 5.12 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 25468044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25468044 | 10.1016/j.bmc.2014.10.038 | A549 | 2 |
| 25468044 | 10.1016/j.bmc.2014.10.038 | HT-29 | 2 |
| 25468044 | 10.1016/j.bmc.2014.10.038 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine