Compound Detail
CHEMBL3263053
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CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1
Basic Information
| ChEMBL ID | CHEMBL3263053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCXHAHGMYXETMO-QHCPKHFHSA-N |
2
Targets
5
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
3.94
ALogP
6
HBA
3
HBD
107.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 10.0 | 10.0 | 0.1 | 2 |
| Aurora kinase A CHEMBL4722 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.6 | 7.18 | 25.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 380.45 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.1 | mL.min-1.kg-1 | Homo sapiens |
| F | - | % | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 5.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 0.1 | nM | 10.0 | Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 a... | 24767842 |
| Tyrosine-protein kinase ITK/TSK | Ki | = | 0.1 | nM | 10.0 | Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... | 24918870 |
| Aurora kinase A | Ki | = | 15.0 | nM | 7.82 | Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 25.0 | nM | 7.6 | Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 173.0 | nM | 6.76 | Inhibition of ITK in human Jurkat cells assessed as decrease in phosphorylation ... | 24767842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Rattus norvegicus | 4 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Tyrosine-protein kinase ITK/TSK | 2 |
| 24918870 | 10.1021/jm500550e | Tyrosine-protein kinase ITK/TSK | 2 |
| 24918870 | 10.1021/jm500550e | No relevant target | 2 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | No relevant target | 1 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Unchecked | 1 |
| 24918870 | 10.1021/jm500550e | Rattus norvegicus | 1 |
| 24918870 | 10.1021/jm500550e | Hepatocyte | 1 |
| 24918870 | 10.1021/jm500550e | Molecular identity unknown | 1 |
| 24918870 | 10.1021/jm500550e | Aurora kinase A | 1 |
| 24918870 | 10.1021/jm500550e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine