Compound Detail
CHEMBL4638692
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COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C4(c5ccc(F)cc5)CC4)cc3)cn2n1
Basic Information
| ChEMBL ID | CHEMBL4638692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGGBSYYSDYIPKK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
5.36
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.82 | 6.515 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 15.0 | nM | 7.82 | Mps-1 Kinase Assay : For the assay 50 nl of a 100-fold concentrated solution of ... | - |
| Dual specificity protein kinase TTK | IC50 | = | 6170.0 | nM | 5.21 | Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 2 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine