Compound Detail
CHEMBL1822650
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CCC(C)(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1822650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXYMWTPPSBKBGN-VXKWHMMOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
3.84
ALogP
10
HBA
4
HBD
132.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Kd 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Aurora kinase A CHEMBL4722 | Kd | 8.1 | 8.1 | 8.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Kd | = | 4.0 | nM | 8.4 | Binding affinity to Aurora B kinase catalytic domain by competitive binding assa... | 21802948 |
| Aurora kinase A | Kd | = | 8.0 | nM | 8.1 | Binding affinity to Aurora A kinase catalytic domain by competitive binding assa... | 21802948 |
| HCT-116 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human HCT116 cells | 21802948 |
| Aurora kinase B | IC50 | = | 28.0 | nM | 7.55 | 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 | HCT-116 | 1 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase C | 1 |
| 21802948 | 10.1016/j.bmcl.2011.07.027 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine