Compound Detail
CHEMBL4245639
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Basic Information
| ChEMBL ID | CHEMBL4245639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBCVGOXDQJIDNF-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.12
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Ki 2 meas. best 10.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Ki | 10.06 | 10.06 | 0.1 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.05 | 7.74 | 8.9 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | Ki | 6.09 | 6.09 | 810.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8152.86 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3605.22 | ng.hr.mL-1 | Mus musculus |
| CL | 44.3 | mL.min-1.g-1 | Mus musculus |
| CL | 7.35 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 25.2 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 1417.0 | nM | Rattus norvegicus |
| Cmax | 2348.0 | nM | Mus musculus |
| F | 72.0 | % | Rattus norvegicus |
| F | 75.0 | % | Mus musculus |
| T1/2 | 3.03 | hr | Rattus norvegicus |
| T1/2 | 1.58 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Ki | = | 0.088 | nM | 10.06 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 8.9 | nM | 8.05 | 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 | = | 810.0 | nM | 6.09 | Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... | 30199249 |
| CDK2/Cyclin A2 | IC50 | = | 1600.0 | nM | 5.8 | 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 | Rattus norvegicus | 6 |
| 30199249 | 10.1021/acs.jmedchem.8b00690 | Mus musculus | 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