Compound Detail
CHEMBL4248872
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Basic Information
| ChEMBL ID | CHEMBL4248872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHRZLROQUWIXSC-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.87
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Ki 2 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.22 | 7.2433 | 6.0 | 3 |
| CDK2/Cyclin A2 CHEMBL3038469 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Ki | = | 0.82 | nM | 9.09 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 6.0 | nM | 8.22 | Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 83.0 | nM | 7.08 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 370.0 | nM | 6.43 | Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... | 30199249 |
| CDK2/Cyclin A2 | Ki | = | 550.0 | nM | 6.26 | Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... | 30199249 |
| CDK2/Cyclin A2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... | 30199249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30199249 | 10.1021/acs.jmedchem.8b00690 | Dual specificity protein kinase TTK | 3 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | ADMET | 2 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | CDK2/Cyclin A2 | 2 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine