Compound Detail
CHEMBL4240502
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CCOc1cc(-c2nnc(CCN(C)C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
Basic Information
| ChEMBL ID | CHEMBL4240502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQGWFLXBPGEVIM-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
4.83
ALogP
10
HBA
2
HBD
105.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Ki 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.92 | 7.28 | 12.0 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.7 | mL.min-1.g-1 | Mus musculus |
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | Ki | = | 0.12 | nM | 9.92 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 12.0 | nM | 7.92 | Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculo... | 30199249 |
| CDK2/Cyclin A2 | Ki | = | 180.0 | nM | 6.75 | Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in ... | 30199249 |
| Dual specificity protein kinase TTK | IC50 | = | 230.0 | nM | 6.64 | Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells afte... | 30199249 |
| CDK2/Cyclin A2 | IC50 | = | 360.0 | nM | 6.44 | 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