Compound Detail
CHEMBL4646621
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Basic Information
| ChEMBL ID | CHEMBL4646621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYVCVQBNQXWFAL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.96
ALogP
4
HBA
2
HBD
58.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.0 | 6.7 | 10.0 | 3 |
| HeLa CHEMBL399 | IC50 | 5.02 | 5.02 | 9590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 10.0 | nM | 8.0 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 364.0 | nM | 6.44 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 2180.0 | nM | 5.66 | Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
| HeLa | IC50 | = | 9590.0 | nM | 5.02 | Antiproliferative activity against human HeLa cells after 96 hrs by crystal viol... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 3 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine