Compound Detail
CHEMBL251739
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CCN(CC)C(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12
Basic Information
| ChEMBL ID | CHEMBL251739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WALDVLHIHTVOPR-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.20
ALogP
5
HBA
2
HBD
103.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 5.91 | 5.91 | 1230.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of CDK1 | 17532631 |
| HCT-116 | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human HCT116 cells | 17532631 |
| A-375 | IC50 | = | 71.0 | nM | 7.15 | Antiproliferative activity against human A375 cells | 17532631 |
| HeLa | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human HeLa cells | 17532631 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1230.0 | nM | 5.91 | Inhibition of RET | 17532631 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1230.0 | nM | 5.91 | Inhibition of RET kinase | 21724393 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of VEGFR2 | 17532631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Receptor tyrosine-protein kinase erbB-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 | 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