Compound Detail
CHEMBL3808838
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Basic Information
| ChEMBL ID | CHEMBL3808838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSURBDONNIPHHP-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.88
ALogP
8
HBA
1
HBD
86.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.68 | 7.1425 | 21.0 | 4 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 21.0 | nM | 7.68 | Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... | - |
| Dual specificity protein kinase TTK | IC50 | = | 21.0 | nM | 7.68 | Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... | 27055065 |
| CDK2/Cyclin A2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... | 27055065 |
| Dual specificity protein kinase TTK | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... | 27055065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27055065 | 10.1021/acs.jmedchem.5b01811 | Dual specificity protein kinase TTK | 2 |
| 27055065 | 10.1021/acs.jmedchem.5b01811 | CDK2/Cyclin A2 | 1 |
| 27055065 | 10.1021/acs.jmedchem.5b01811 | Liver | 1 |
Data from ChEMBL 36 via Core Engine