Compound Detail
CHEMBL3808564
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Basic Information
| ChEMBL ID | CHEMBL3808564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQNGELQJIILDMM-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
4.05
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.02 | 6.626 | 96.0 | 5 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.01 | 5.01 | 9740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 96.0 | nM | 7.02 | Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... | - |
| Dual specificity protein kinase TTK | IC50 | = | 96.0 | nM | 7.02 | Inhibition Kinase Assay: The enzyme reaction (total volume 10 μl) was carried ou... | - |
| Dual specificity protein kinase TTK | IC50 | = | 96.0 | nM | 7.02 | Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... | 27055065 |
| Dual specificity protein kinase TTK | IC50 | = | 7810.0 | nM | 5.11 | Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... | 27055065 |
| CDK2/Cyclin A2 | IC50 | = | 9740.0 | nM | 5.01 | Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in... | 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 |
| 27055065 | 10.1021/acs.jmedchem.5b01811 | Liver | 1 |
| 27055065 | 10.1021/acs.jmedchem.5b01811 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine