Compound Detail
CHEMBL3330406
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CN(C)[C@@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3330406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEZHBYCMBKMXCK-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.12
ALogP
5
HBA
3
HBD
121.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 | 7.82 | 15.0 | 1 |
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 | Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for ... | 25043312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25043312 | 10.1016/j.bmc.2014.06.027 | Dual specificity protein kinase TTK | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | NON-PROTEIN TARGET | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | MDA-MB-468 | 1 |
| 25043312 | 10.1016/j.bmc.2014.06.027 | A549 | 1 |
Data from ChEMBL 36 via Core Engine