Compound Detail
CHEMBL443098
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COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL443098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHZWEYCWMPNVEC-DIVCQZSQSA-N |
4
Targets
7
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
4.69
ALogP
10
HBA
2
HBD
123.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.27
EC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | EC50 | 7.03 | 7.03 | 94.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | EC50 | 6.94 | 6.94 | 115.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.42 | micromol.hr/L/mg/kg | Mus musculus |
| AUC | 3.5 | micromol.hr/L/mg/kg | Mus musculus |
| AUC | 2.71 | micromol.hr/L/mg/kg | Mus musculus |
| CL | 7.833 | mL.min-1.kg-1 | Mus musculus |
| F | 12.0 | % | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of ErbB2 by time resolved fluorescence assay | 19217287 |
| Epidermal growth factor receptor | IC50 | = | 58.0 | nM | 7.24 | Inhibition of EGFR L858R mutant by time resolved fluorescence assay | 19217287 |
| Insulin-like growth factor 1 receptor | IC50 | = | 81.0 | nM | 7.09 | Inhibition of IGF1R by time resolved fluorescence assay | 19217287 |
| Epidermal growth factor receptor | EC50 | = | 85.0 | nM | 7.07 | Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cel... | 19217287 |
| Receptor tyrosine-protein kinase erbB-2 | EC50 | = | 94.0 | nM | 7.03 | Inhibition of ErbB2 phosphorylation in IGF1 and EGF-stimulated human N87 cells p... | 19217287 |
| Insulin-like growth factor 1 receptor | EC50 | = | 115.0 | nM | 6.94 | Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 ce... | 19217287 |
| Cytochrome P450 2D6 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human CYP2D6 | 19217287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Mus musculus | 11 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Insulin-like growth factor 1 receptor | 2 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Epidermal growth factor receptor | 2 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Cytochrome P450 2C9 | 1 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Cytochrome P450 3A4 | 1 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Cytochrome P450 2D6 | 1 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | No relevant target | 1 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine