Compound Detail
CHEMBL3262780
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Basic Information
| ChEMBL ID | CHEMBL3262780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOSKBOUKENYWAA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.93
ALogP
5
HBA
2
HBD
99.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
IC50 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 7.82 | 7.595 | 15.0 | 2 |
| Aurora kinase A CHEMBL4722 | Ki | 6.06 | 6.06 | 870.0 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 143.79 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 115.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.26 | 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 | = | 15.0 | nM | 7.82 | Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 a... | 24767842 |
| Tyrosine-protein kinase ITK/TSK | Ki | = | 43.0 | nM | 7.37 | Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... | 24918870 |
| Aurora kinase A | Ki | = | 870.0 | nM | 6.06 | Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 4600.0 | nM | 5.34 | 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 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Unchecked | 2 |
| 24918870 | 10.1021/jm500550e | No relevant target | 2 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Tyrosine-protein kinase JAK2 | 1 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Serine/threonine-protein kinase PAK 4 | 1 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | High affinity nerve growth factor receptor | 1 |
| 24767842 | 10.1016/j.bmcl.2014.04.023 | No relevant target | 1 |
| 24918870 | 10.1021/jm500550e | Unchecked | 1 |
| 24918870 | 10.1021/jm500550e | Tyrosine-protein kinase ITK/TSK | 1 |
| 24918870 | 10.1021/jm500550e | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine