Compound Detail
CHEMBL2408611
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Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12
Basic Information
| ChEMBL ID | CHEMBL2408611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXXBWYJJOYSCNJ-JOCQHMNTSA-N |
3
Targets
5
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
466.9
MW (Da)
5.07
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TAK1/TAB1 CHEMBL3038499 | IC50 | 8.0 | 7.775 | 10.0 | 2 |
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 7.75 | 7.65 | 18.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26780.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8774.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1698.0 | ng.hr.mL-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7100.0 | nM | Mus musculus |
| Cmax | 3800.0 | nM | Mus musculus |
| F | 52.0 | % | Mus musculus |
| F | 32.0 | % | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TAK1/TAB1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein ... | 33859795 |
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-sti... | 23856049 |
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of TAK1 in human TOV21G cells assessed as inhibition of JNK phosphory... | 23856049 |
| TAK1/TAB1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP | 23856049 |
| Aurora kinase B | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of his... | 23856049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Mus musculus | 10 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Unchecked | 2 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Mitogen-activated protein kinase kinase kinase 7 | 2 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Vascular endothelial growth factor receptor 2 | 1 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | NON-PROTEIN TARGET | 1 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Aurora kinase B | 1 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Liver microsomes | 1 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | Liver | 1 |
| 23856049 | 10.1016/j.bmcl.2013.06.054 | TAK1/TAB1 | 1 |
| 33859795 | 10.1021/acsmedchemlett.0c00547 | TAK1/TAB1 | 1 |
Data from ChEMBL 36 via Core Engine