Compound Detail
CHEMBL1077729
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Basic Information
| ChEMBL ID | CHEMBL1077729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJNIEZXVUCYTSQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.98
ALogP
6
HBA
3
HBD
78.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 8.3 | 8.05 | 5.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 85.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.61 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human HCT116 cells by BrdU incorporation assa... | 19646866 |
| Aurora kinase B | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Aurora B after 60 mins | 19646866 |
| HCT-116 | EC50 | = | 16.0 | nM | 7.8 | Cell cycle arrest in human HCT116 cells assessed as accumulation of 4N DNA by FA... | 19646866 |
| Aurora kinase A | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Aurora A after 60 mins | 19646866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19646866 | 10.1016/j.bmcl.2009.07.016 | HCT-116 | 3 |
| 19646866 | 10.1016/j.bmcl.2009.07.016 | Mus musculus | 2 |
| 19646866 | 10.1016/j.bmcl.2009.07.016 | Aurora kinase B | 1 |
| 19646866 | 10.1016/j.bmcl.2009.07.016 | Aurora kinase A | 1 |
| 19646866 | 10.1016/j.bmcl.2009.07.016 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine