Compound Detail
CHEMBL1793895
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CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCl)CC4)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1793895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCPMRHZHACWECI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
3.17
ALogP
9
HBA
2
HBD
114.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 8.15 | 8.02 | 7.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of PLK1 | 20932759 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 13.0 | nM | 7.89 | Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the... | - |
| A2780 | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human A2780 cells after 72 hrs by CellTiter-G... | 20932759 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 2010.0 | nM | 5.7 | Inhibition of CDK2/Cyclin A | 20932759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20932759 | 10.1016/j.bmcl.2010.09.060 | Serine/threonine-protein kinase PLK1 | 1 |
| 20932759 | 10.1016/j.bmcl.2010.09.060 | A2780 | 1 |
| 20932759 | 10.1016/j.bmcl.2010.09.060 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20932759 | 10.1016/j.bmcl.2010.09.060 | No relevant target | 1 |
| 20932759 | 10.1016/j.bmcl.2010.09.060 | Serine/threonine-protein kinase PLK2 | 1 |
| 20932759 | 10.1016/j.bmcl.2010.09.060 | Serine/threonine-protein kinase PLK3 | 1 |
Data from ChEMBL 36 via Core Engine