Compound Detail
CHEMBL2012414
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COC[C@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
Basic Information
| ChEMBL ID | CHEMBL2012414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPGPEVNIOCXOPN-WTLGNFPFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.13
ALogP
8
HBA
1
HBD
90.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 6.0 | nM | 8.22 | Inhibition of aurora B kinase | 22326168 |
| Aurora kinase A | IC50 | = | 16.0 | nM | 7.8 | Inhibition of aurora A kinase | 22326168 |
| HCT-116 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human HCT116 cells after 5 days by MTS assay | 22326168 |
| Cyclin-dependent kinase 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of CDK1 | 22326168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22326168 | 10.1016/j.bmcl.2012.01.019 | HCT-116 | 2 |
| 22326168 | 10.1016/j.bmcl.2012.01.019 | Aurora kinase A | 1 |
| 22326168 | 10.1016/j.bmcl.2012.01.019 | Aurora kinase B | 1 |
| 22326168 | 10.1016/j.bmcl.2012.01.019 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine