Compound Detail
CHEMBL3422081
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O=C(N[C@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3422081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFPQNJFINOFINI-BSYJTBJZSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.62
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Mus musculus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 4.4 | nM | 8.36 | Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK... | 25763473 |
| Aurora kinase B/Inner centromere protein | IC50 | = | 470.0 | nM | 6.33 | 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 | NON-PROTEIN TARGET | 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 |
Data from ChEMBL 36 via Core Engine