Compound Detail
CHEMBL4239476
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Basic Information
| ChEMBL ID | CHEMBL4239476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFSVDNNSGLCJII-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.89
ALogP
10
HBA
1
HBD
103.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Ki 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.7 | 8.03 | 2.0 | 3 |
| CDK2/Cyclin A2 CHEMBL3038469 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2325.37 | ng.hr.mL-1 | Mus musculus |
| AUC | 2508.81 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 32.9 | mL.min-1.g-1 | Mus musculus |
| CL | 9.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 22.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.59 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3083.0 | nM | Mus musculus |
| Cmax | 1181.0 | nM | Rattus norvegicus |
| F | 63.0 | % | Mus musculus |
| F | 22.0 | % | Rattus norvegicus |
| T1/2 | 0.66 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Ki | = | 0.11 | nM | 9.96 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 2.0 | nM | 8.7 | Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 11.0 | nM | 7.96 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 37.0 | nM | 7.43 | Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... | 30199249 |
| CDK2/Cyclin A2 | Ki | = | 1300.0 | nM | 5.89 | Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... | 30199249 |
| CDK2/Cyclin A2 | IC50 | = | 2500.0 | nM | 5.6 | 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 | Mus musculus | 8 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | Rattus norvegicus | 6 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | ADMET | 5 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | Dual specificity protein kinase TTK | 3 |
| 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