Compound Detail
CHEMBL249304
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CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(-c6cncc7ccccc67)cc45)nc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL249304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHZUHDSHQGQZRW-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
4.47
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.19 | 5.19 | 6510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 173.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 959.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 34.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2171.32 | nM | Rattus norvegicus |
| Cmax | 141.14 | nM | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 0.73 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CDK1 | 17532631 |
| A-375 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human A375 cells | 17532631 |
| HCT-116 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human HCT116 cells | 17532631 |
| HeLa | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human HeLa cells | 17532631 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of VEGFR2 | 17532631 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Aurora2 | 17532631 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of RET | 17532631 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of RET kinase | 21724393 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 6510.0 | nM | 5.19 | Inhibition of HER2 | 17532631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Rattus norvegicus | 8 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Cyclin-dependent kinase 1 | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Vascular endothelial growth factor receptor 2 | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Unchecked | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | HeLa | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | HCT-116 | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | A-375 | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 21724393 | 10.1016/j.bmcl.2011.06.003 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
Data from ChEMBL 36 via Core Engine