Compound Detail
CHEMBL455208
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COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL455208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWTCMQXTURNBFI-HZCBDIJESA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
3.94
ALogP
9
HBA
3
HBD
122.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.68
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 6.47 | 6.47 | 335.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | EC50 | 6.15 | 6.15 | 711.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 26.0 | nM | 7.58 | Inhibition of IGF1R by time resolved fluorescence assay | 19217287 |
| Epidermal growth factor receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of EGFR L858R mutant by time resolved fluorescence assay | 19217287 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of ErbB2 by time resolved fluorescence assay | 19217287 |
| Receptor tyrosine-protein kinase erbB-2 | EC50 | = | 210.0 | nM | 6.68 | Inhibition of ErbB2 phosphorylation in IGF1 and EGF-stimulated human N87 cells p... | 19217287 |
| Epidermal growth factor receptor | EC50 | = | 335.0 | nM | 6.47 | Inhibition of EGFR phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 cel... | 19217287 |
| Insulin-like growth factor 1 receptor | EC50 | = | 711.0 | nM | 6.15 | Inhibition of IGF1R phosphorylation in IGF1 and EGF-stimulated human MiaPaCa2 ce... | 19217287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine