Compound Detail
CHEMBL1822488
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Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCCC4)cc23)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL1822488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFOMGFNHXREHSV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.04
ALogP
9
HBA
4
HBD
132.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.89
IC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase C CHEMBL3935 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| Aurora kinase A CHEMBL4722 | Kd | 7.64 | 7.64 | 23.0 | 1 |
| Aurora kinase B CHEMBL2185 | Kd | 7.31 | 7.31 | 49.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.27 | 6.27 | 536.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.08 | 6.08 | 828.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase C | Kd | = | 13.0 | nM | 7.89 | Binding affinity to Aurora C kinase catalytic domain by competitive binding assa... | 21802948 |
| Aurora kinase A | Kd | = | 23.0 | nM | 7.64 | Binding affinity to Aurora A kinase catalytic domain by competitive binding assa... | 21802948 |
| Aurora kinase B | Kd | = | 49.0 | nM | 7.31 | Binding affinity to Aurora B kinase catalytic domain by competitive binding assa... | 21802948 |
| HCT-116 | IC50 | = | 536.0 | nM | 6.27 | Antiproliferative activity against human HCT116 cells | 21802948 |
| Aurora kinase B | IC50 | = | 828.0 | nM | 6.08 | Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylatio... | 21802948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase B | 2 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase A | 1 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase C | 1 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine