Compound Detail
CHEMBL3940165
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Basic Information
| ChEMBL ID | CHEMBL3940165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFQNVXVCPSPGPD-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
5.65
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.3 | 7.235 | 5.0 | 4 |
| HeLa CHEMBL399 | IC50 | 5.61 | 5.61 | 2480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 5.3 | nM | 8.28 | Kinase Assay: For the assay 50 nL of a 100-fold concentrated solution of the tes... | - |
| Dual specificity protein kinase TTK | IC50 | = | 292.0 | nM | 6.54 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
| HeLa | IC50 | = | 2480.0 | nM | 5.61 | 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