Compound Detail
CHEMBL2047971
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Basic Information
| ChEMBL ID | CHEMBL2047971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLOBPNVGBFMVHS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
4.40
ALogP
9
HBA
3
HBD
103.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
EC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10686.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.47 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2600.0 | nM | Mus musculus |
| F | 83.0 | % | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Mps1 | 22632936 |
| HCT-116 | IC50 | = | 49.0 | nM | 7.31 | Cytotoxicity against human HCT116 cells | 22632936 |
| HCT-116 | EC50 | = | 120.0 | nM | 6.92 | Cell cycle arrest in human HCT116 cells assessed as G2 checkpoint inhibition by ... | 22632936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22632936 | 10.1016/j.bmcl.2012.04.131 | Mus musculus | 5 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | HCT-116 | 2 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | Plasma | 2 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | Dual specificity protein kinase TTK | 1 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | No relevant target | 1 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | ADMET | 1 |
| 22632936 | 10.1016/j.bmcl.2012.04.131 | Liver | 1 |
Data from ChEMBL 36 via Core Engine