Compound Detail
CHEMBL561421
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Basic Information
| ChEMBL ID | CHEMBL561421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLLVQOSTXBHAIP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
5.08
ALogP
6
HBA
3
HBD
95.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 6.47 | 6.47 | 338.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 5.76 | 5.76 | 1735.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Ki | = | 15.0 | nM | 7.82 | Inhibition of Aurora-B | 19447622 |
| COLO 205 | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake a... | 19447622 |
| Glycogen synthase kinase-3 beta | Ki | = | 338.0 | nM | 6.47 | Inhibition of GSK3-beta | 19447622 |
| Proto-oncogene tyrosine-protein kinase Src | Ki | = | 1735.0 | nM | 5.76 | Inhibition of Src | 19447622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase A | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase B | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Glycogen synthase kinase-3 beta | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine