Compound Detail
CHEMBL399042
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Basic Information
| ChEMBL ID | CHEMBL399042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIWOLOQEUBVCHM-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
4.50
ALogP
6
HBA
2
HBD
109.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 5.13 | 5.13 | 7380.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 7380.0 | nM | 5.13 | Antiproliferative activity against human A375 cells | 17532631 |
| HCT-116 | IC50 | = | 8010.0 | nM | 5.1 | Antiproliferative activity against human HCT116 cells | 17532631 |
| Cyclin-dependent kinase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CDK1 | 17532631 |
| HeLa | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against human HeLa cells | 17532631 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of VEGFR2 | 17532631 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Aurora2 | 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 | Proto-oncogene tyrosine-protein kinase receptor Ret | 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 |
Data from ChEMBL 36 via Core Engine