Compound Detail
CHEMBL3422069
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CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCCC5)cc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3422069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMISYPQMTJLNGZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
6.43
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | Mus musculus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 2.7 | nM | 8.57 | Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK... | 25763473 |
| Aurora kinase A | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior ... | 25763473 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to... | 25763473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Aurora kinase A | 1 |
| 25763473 | 10.1021/jm501740a | Vascular endothelial growth factor receptor 2 | 1 |
| 25763473 | 10.1021/jm501740a | Liver | 1 |
| 25763473 | 10.1021/jm501740a | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine