Compound Detail
CHEMBL248713
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Basic Information
| ChEMBL ID | CHEMBL248713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URLYPAWCHVXIAA-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
3.81
ALogP
5
HBA
3
HBD
95.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| HeLa CHEMBL399 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 6.97 | 6.9633 | 106.0 | 3 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.29 | 5.29 | 5120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 150.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 372.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 560.12 | nM | Rattus norvegicus |
| Cmax | 2581.18 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| T1/2 | 31.3 | hr | Rattus norvegicus |
| T1/2 | 16.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of CDK1 | 17532631 |
| HeLa | IC50 | = | 59.0 | nM | 7.23 | Antiproliferative activity against human HeLa cells | 17532631 |
| HCT-116 | IC50 | = | 94.0 | nM | 7.03 | Antiproliferative activity against human HCT116 cells | 17532631 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 106.0 | nM | 6.97 | Inhibition of RET kinase | 21724393 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 110.0 | nM | 6.96 | Inhibition of RET | 17532631 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 110.0 | nM | 6.96 | Inhibition of RET kinase | 21724393 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of VEGFR2 | 17532631 |
| A-375 | IC50 | = | 510.0 | nM | 6.29 | Antiproliferative activity against human A375 cells | 17532631 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 5120.0 | nM | 5.29 | Inhibition of HER2 | 17532631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17532631 | 10.1016/j.bmcl.2007.05.029 | Rattus norvegicus | 8 |
| 21724393 | 10.1016/j.bmcl.2011.06.003 | Proto-oncogene tyrosine-protein kinase receptor Ret | 2 |
| 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 |
| 17532631 | 10.1016/j.bmcl.2007.05.029 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine