Compound Detail
CHEMBL3810175
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Basic Information
| ChEMBL ID | CHEMBL3810175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOEFXWPAQVJLHB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.19
ALogP
8
HBA
1
HBD
87.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.34 | 6.33 | 46.0 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... | 27055065 |
| CDK2/Cyclin A2 | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... | 27055065 |
| Dual specificity protein kinase TTK | IC50 | = | 4840.0 | nM | 5.32 | Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... | 27055065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27055065 | 10.1021/acs.jmedchem.5b01811 | Dual specificity protein kinase TTK | 2 |
| 27055065 | 10.1021/acs.jmedchem.5b01811 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine