Compound Detail
CHEMBL195029
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COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL195029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNZHPVUBBKLAJR-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
6.04
ALogP
8
HBA
1
HBD
88.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 9.34 | 8.7033 | 0.5 | 3 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 0.46 | nM | 9.34 | Inhibitory concentration against Src kinase | 16161995 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 0.46 | nM | 9.34 | Inhibition of c-SRC | 21459579 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 37.0 | nM | 7.43 | Inhibitory concentration against Src-transformed fibroblast proliferation | 16161995 |
| Tyrosine-protein kinase Lyn | IC50 | = | 140.0 | nM | 6.85 | Inhibitory concentration against Lyn-transformed rat fibroblast cells | 16161995 |
| Tyrosine-protein kinase Fyn | IC50 | = | 420.0 | nM | 6.38 | Inhibitory concentration against Fyn-transformed rat fibroblast cells | 16161995 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 490.0 | nM | 6.31 | Inhibitory concentration against Abl transformed rat fibroblast cells | 16161995 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2500.0 | nM | 5.6 | nhibitory concentrations against ErbB-2 | 16161995 |
| Epidermal growth factor receptor | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory concentration of EGFr | 16161995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16161995 | 10.1021/jm050512u | Mus musculus | 5 |
| 16161995 | 10.1021/jm050512u | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 16161995 | 10.1021/jm050512u | Tyrosine-protein kinase Fyn | 1 |
| 16161995 | 10.1021/jm050512u | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 16161995 | 10.1021/jm050512u | Epidermal growth factor receptor | 1 |
| 16161995 | 10.1021/jm050512u | Cyclin-dependent kinase 4 | 1 |
| 16161995 | 10.1021/jm050512u | Mitogen-activated protein kinase 1 | 1 |
| 16161995 | 10.1021/jm050512u | Serine/threonine-protein kinase AKT | 1 |
| 16161995 | 10.1021/jm050512u | Tyrosine-protein kinase ABL1 | 1 |
| 16161995 | 10.1021/jm050512u | Tyrosine-protein kinase Lyn | 1 |
| 21459579 | 10.1016/j.bmc.2011.03.021 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 21459579 | 10.1016/j.bmc.2011.03.021 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine