Compound Detail
CHEMBL1807302
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CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC(F)(F)F)nc1-2
Basic Information
| ChEMBL ID | CHEMBL1807302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZZWJWWPQJVGAJ-MHZLTWQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
716.8
MW (Da)
6.70
ALogP
9
HBA
2
HBD
117.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 202.0 | nM | 6.7 | Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-... | 21723120 |
| U2OS | IC50 | = | 260.0 | nM | 6.58 | Inhibition of mitosis in human U2OS cells assessed as histone H3 phosphorylation... | 21723120 |
| A2780 | IC50 | = | 407.0 | nM | 6.39 | Antiproliferative activity in human A2780 cells after 72 hrs by CellTiter-Glo as... | 21723120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Aurora kinase A | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Serine/threonine-protein kinase PLK1 | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | Dual specificity protein kinase TTK | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | A2780 | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | No relevant target | 1 |
| 21723120 | 10.1016/j.bmcl.2011.05.122 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine