Compound Detail
CHEMBL1739550
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Basic Information
| ChEMBL ID | CHEMBL1739550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKDSRJRRAQLUPP-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.61
ALogP
8
HBA
2
HBD
87.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.4
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 7.89 | 7.46 | 13.0 | 2 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Aurora kinase B CHEMBL2185 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of VEGFR2 | 22503250 |
| Tyrosine-protein kinase Lck | IC50 | = | 12.0 | nM | 7.92 | Inhibition of LCK | 22503250 |
| Protein-tyrosine kinase 6 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of BRK pretreated for 30 mins by microplate reader | 21855335 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Chk1 | 22503250 |
| Aurora kinase B | EC50 | = | 50.0 | nM | 7.3 | Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of hi... | 22503250 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of IRAK4 | 22503250 |
| Protein-tyrosine kinase 6 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs | 21855335 |
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of RSK2 | 22503250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Protein-tyrosine kinase 6 | 2 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Aurora kinase B | 2 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Aurora kinase B | 1 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Tyrosine-protein kinase Lck | 1 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Aurora kinase A | 1 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Vascular endothelial growth factor receptor 2 | 1 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Tyrosine-protein kinase Lck | 1 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Serine/threonine-protein kinase Chk1 | 1 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Ribosomal protein S6 kinase alpha-3 | 1 |
Data from ChEMBL 36 via Core Engine