Compound Detail
CHEMBL3422077
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O=CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCC5)cc34)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL3422077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZDFYIUMEZAQLX-WBFMPTLQSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.09
ALogP
5
HBA
2
HBD
87.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 61.03 | 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 | = | 2.5 | nM | 8.6 | Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK... | 25763473 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 1200.0 | nM | 5.92 | 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 |
| 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 |
| 25763473 | 10.1021/jm501740a | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine