Compound Detail
CHEMBL484006
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CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL484006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAQZJRAEQPCWMI-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
4.67
ALogP
8
HBA
3
HBD
102.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Ki 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 9.1 | 8.53 | 0.8 | 2 |
| Aurora kinase A CHEMBL4722 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Ki | = | 0.8 | nM | 9.1 | Inhibition of Aurora-B by time dependent kinetic study | 19447622 |
| Aurora kinase A | IC50 | = | 1.3 | nM | 8.89 | Inhibition of aurora A kinase | 19320489 |
| Aurora kinase A | Ki | = | 1.3 | nM | 8.89 | Inhibition of Aurora-A by coupled assay | 19447622 |
| COLO 205 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human COLO205 cells assessed as inhibition of... | 19320489 |
| COLO 205 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake a... | 19447622 |
| Aurora kinase B | IC50 | = | 11.0 | nM | 7.96 | Inhibition of aurora B kinase | 19320489 |
| Aurora kinase B | Ki | = | 11.0 | nM | 7.96 | Inhibition of Aurora-B | 19447622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447622 | 10.1016/j.bmcl.2009.04.136 | COLO 205 | 2 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase B | 2 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase A | 1 |
| 19320489 | 10.1021/jm8012129 | Aurora kinase B | 1 |
| 19320489 | 10.1021/jm8012129 | COLO 205 | 1 |
| 19320489 | 10.1021/jm8012129 | No relevant target | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Rattus norvegicus | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | No relevant target | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine