Compound Detail
CHEMBL1934626
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Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1934626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCIKCKGVVBUURA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
7.03
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 361.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human BT474 cells after 3 days by methylene b... | 22101132 |
| NCI-N87 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human NCI-N87 cells after 3 days by methylene... | 22101132 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of Her-2 by time-resolved fluorescence assay | 22101132 |
| Epidermal growth factor receptor | IC50 | = | 190.0 | nM | 6.72 | Inhibition of EGFR by time-resolved fluorescence assay | 22101132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22101132 | 10.1016/j.bmcl.2011.10.103 | NCI-N87 | 5 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Rattus norvegicus | 3 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Liver microsomes | 2 |
| 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 | Vascular endothelial growth factor receptor 2 | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Platelet-derived growth factor receptor beta | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Aurora kinase A | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Insulin receptor | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | Tyrosine-protein kinase Lck | 1 |
| 22101132 | 10.1016/j.bmcl.2011.10.103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine