Compound Detail
CHEMBL4249882
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Basic Information
| ChEMBL ID | CHEMBL4249882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFMAIWOVKYCOOZ-INIZCTEOSA-N |
2
Targets
6
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
5.12
ALogP
9
HBA
2
HBD
102.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Ki 2 meas. best 10.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Ki | 10.33 | 10.33 | 0.0 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.4 | 8.1233 | 4.0 | 3 |
| CDK2/Cyclin A2 CHEMBL3038469 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6337.72 | ng.hr.mL-1 | Mus musculus |
| AUC | 125741.07 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.3 | mL.min-1.g-1 | Mus musculus |
| CL | 15.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2923.0 | nM | Mus musculus |
| Cmax | 1893.0 | nM | Rattus norvegicus |
| F | 86.0 | % | Mus musculus |
| F | 92.0 | % | Rattus norvegicus |
| T1/2 | 3.47 | hr | Mus musculus |
| T1/2 | 4.52 | 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 | = | 0.047 | nM | 10.33 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 4.0 | nM | 8.4 | Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 4.7 | nM | 8.33 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 23.0 | nM | 7.64 | Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... | 30199249 |
| CDK2/Cyclin A2 | Ki | = | 77.0 | nM | 7.11 | Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... | 30199249 |
| CDK2/Cyclin A2 | IC50 | = | 150.0 | nM | 6.82 | 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 | 6 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | Rattus norvegicus | 6 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | Dual specificity protein kinase TTK | 3 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | ADMET | 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