Compound Detail
CHEMBL1934622
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Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1934622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUEGSLQJUWOOEW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
579.1
MW (Da)
5.43
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of EGFR by time-resolved fluorescence assay | 22101132 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Her-2 by time-resolved fluorescence assay | 22101132 |
| BT-474 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human BT474 cells after 3 days by methylene b... | 22101132 |
| NCI-N87 | IC50 | = | 420.0 | nM | 6.38 | Antiproliferative activity against human NCI-N87 cells after 3 days by methylene... | 22101132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Epidermal growth factor receptor | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | BT-474 | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | NCI-N87 | 1 |
Data from ChEMBL 36 via Core Engine