Compound Detail
CHEMBL2022711
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
Basic Information
| ChEMBL ID | CHEMBL2022711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBHYAPKEUOBQSL-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
4.51
ALogP
11
HBA
2
HBD
118.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.6
EC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | EC50 | 7.21 | 7.21 | 62.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.6 | 6.6 | 253.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.57 | 6.57 | 271.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 5.91 | 5.91 | 1219.0 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | EC50 | = | 62.0 | nM | 7.21 | Inhibition of aurora B kinase in human HCT116 cells assessed as inhibition of hi... | 22503250 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 253.0 | nM | 6.6 | Inhibition of VEGFR2 | 22503250 |
| Tyrosine-protein kinase Lck | IC50 | = | 271.0 | nM | 6.57 | Inhibition of LCK | 22503250 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Chk1 | 22503250 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 1219.0 | nM | 5.91 | Inhibition of IRAK4 | 22503250 |
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of RSK2 | 22503250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Unchecked | 10 |
| 22503250 | 10.1016/j.bmcl.2012.03.051 | Aurora kinase B | 2 |
| 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