Compound Detail
CHEMBL3809531
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Basic Information
| ChEMBL ID | CHEMBL3809531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDILVFHMVAJWKP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.18
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... | 27055065 |
| Dual specificity protein kinase TTK | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... | 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