Compound Detail
CHEMBL3263052
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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 | CHEMBL3263052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCXHAHGMYXETMO-HSZRJFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 1 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 9.03 | 9.03 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 0.93 | nM | 9.03 | Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 a... | 24767842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine