Compound Detail
CHEMBL4063500
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CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4063500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWILUIVAYLRFIY-UHFFFAOYSA-N |
20
Targets
20
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
4.78
ALogP
8
HBA
4
HBD
141.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 20 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Aurora-C/INCENP CHEMBL4106141 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Serine/threonine-protein kinase TAO2 CHEMBL1075195 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.47 | 5.47 | 3370.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.42 | 5.42 | 3780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6158.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2133.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1130.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 69.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 210.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 343.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7193.13 | nM | Rattus norvegicus |
| Cmax | 671.71 | nM | Rattus norvegicus |
| Cmax | 255.39 | nM | Rattus norvegicus |
| F | 34.7 | % | Rattus norvegicus |
| F | 18.4 | % | Rattus norvegicus |
| MRT | 14.07 | hr | Rattus norvegicus |
| MRT | 13.75 | hr | Rattus norvegicus |
| MRT | 20.3 | hr | Rattus norvegicus |
| T1/2 | 10.76 | hr | Rattus norvegicus |
| T1/2 | 9.65 | hr | Rattus norvegicus |
| T1/2 | 14.91 | hr | Rattus norvegicus |
| Tmax | 0.262 | hr | Rattus norvegicus |
| Tmax | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine