Compound Detail
CHEMBL3330281
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NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NC(c4ccccc4)C4CC4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL3330281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCLYLXUASIKTNV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.76
ALogP
4
HBA
3
HBD
117.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 7.8 | 7.8 | 16.0 | 2 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 47.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 33.59 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 16.0 | nM | 7.8 | Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for ... | 25043312 |
| Dual specificity protein kinase TTK | IC50 | = | 16.0 | nM | 7.8 | Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK... | 25763473 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to AT... | 25763473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25763473 | 10.1021/jm501740a | Mus musculus | 2 |
| 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 |
| 25763473 | 10.1021/jm501740a | Dual specificity protein kinase TTK | 1 |
| 25763473 | 10.1021/jm501740a | NON-PROTEIN TARGET | 1 |
| 25763473 | 10.1021/jm501740a | MDA-MB-468 | 1 |
| 25763473 | 10.1021/jm501740a | Aurora kinase B/Inner centromere protein | 1 |
Data from ChEMBL 36 via Core Engine