Compound Detail
CHEMBL3908648
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C/C=C(\C)c1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3908648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXWWMZFLVUVYRP-LNKIKWGQSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
5.38
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.4 | 7.8267 | 4.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 4.2 | nM | 8.38 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: For the as... | - |
| Dual specificity protein kinase TTK | IC50 | = | 200.0 | nM | 6.7 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 2 |
Data from ChEMBL 36 via Core Engine