Compound Detail
CHEMBL1822647
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Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL1822647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPAKCPZPWXQFRB-SFTDATJTSA-N |
3
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
3.45
ALogP
10
HBA
4
HBD
132.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Kd 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Aurora kinase B CHEMBL2185 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Aurora kinase A CHEMBL4722 | Kd | 7.92 | 7.92 | 12.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 345.61 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 11.2 | hr | Rattus norvegicus |
| Vd | 18.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human HCT116 cells | 21802948 |
| Aurora kinase B | Kd | = | 5.0 | nM | 8.3 | Binding affinity to Aurora B kinase catalytic domain by competitive binding assa... | 21802948 |
| Aurora kinase A | Kd | = | 12.0 | nM | 7.92 | Binding affinity to Aurora A kinase catalytic domain by competitive binding assa... | 21802948 |
| Aurora kinase B | IC50 | = | 16.0 | nM | 7.8 | 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 | Rattus norvegicus | 4 |
| 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