Compound Detail
CHEMBL3422095
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N[C@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3422095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVHDAKLRGJSVKQ-MOMDTQCHSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.17
ALogP
6
HBA
3
HBD
107.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 970.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 130.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 140.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 125.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1434.99 | nM | Mus musculus |
| F | 21.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.73 | 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 | = | 1.1 | nM | 8.96 | Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK... | 25763473 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 620.0 | nM | 6.21 | Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to AT... | 25763473 |
| Cytochrome P450 3A4 | IC50 | = | 940.0 | nM | 6.03 | Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins follo... | 25763473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25763473 | 10.1021/jm501740a | Rattus norvegicus | 5 |
| 25763473 | 10.1021/jm501740a | NON-PROTEIN TARGET | 2 |
| 25763473 | 10.1021/jm501740a | Mus musculus | 2 |
| 25763473 | 10.1021/jm501740a | Dual specificity protein kinase TTK | 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 |
| 25763473 | 10.1021/jm501740a | Liver | 1 |
| 25763473 | 10.1021/jm501740a | Liver microsome | 1 |
| 25763473 | 10.1021/jm501740a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine