Compound Detail
CHEMBL1683962
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Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1683962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHAZSVGHNFNZJI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
6.13
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.41 | 6.41 | 394.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 240.0 | nM | 6.62 | Inhibition of EGFR by homogeneous time-resolved fluorescence assay | 21334203 |
| BT-474 | IC50 | = | 394.0 | nM | 6.41 | Antiproliferative activity against human BT474 cells by methylene blue staining ... | 21334203 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of HER2 by homogeneous time-resolved fluorescence assay | 21334203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21334203 | 10.1016/j.bmcl.2011.01.119 | No relevant target | 2 |
| 21334203 | 10.1016/j.bmcl.2011.01.119 | Epidermal growth factor receptor | 1 |
| 21334203 | 10.1016/j.bmcl.2011.01.119 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 21334203 | 10.1016/j.bmcl.2011.01.119 | BT-474 | 1 |
| 21334203 | 10.1016/j.bmcl.2011.01.119 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine