Compound Detail
CHEMBL1807301
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CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)cc3OC)nc1-2
Basic Information
| ChEMBL ID | CHEMBL1807301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTKUHPWNVCRTSA-NDEPHWFRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
5.81
ALogP
9
HBA
2
HBD
117.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U2OS CHEMBL615023 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.31 | 6.31 | 491.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2OS | IC50 | = | 13.0 | nM | 7.89 | Inhibition of mitosis in human U2OS cells assessed as histone H3 phosphorylation... | 21723120 |
| Dual specificity protein kinase TTK | IC50 | = | 72.0 | nM | 7.14 | Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-... | 21723120 |
| A2780 | IC50 | = | 73.0 | nM | 7.14 | Antiproliferative activity in human A2780 cells after 72 hrs by CellTiter-Glo as... | 21723120 |
| Aurora kinase A | IC50 | = | 491.0 | nM | 6.31 | Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by ... | 21723120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Aurora kinase A | 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