Compound Detail
CHEMBL3298368
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Basic Information
| ChEMBL ID | CHEMBL3298368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPABBLGEKOWLOG-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.64
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.43
IC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 7.43 | 7.075 | 37.0 | 2 |
| Aurora kinase A CHEMBL4722 | Ki | 6.06 | 5.88 | 870.0 | 2 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 37.0 | nM | 7.43 | Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | Ki | = | 190.0 | nM | 6.72 | 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 |
| Aurora kinase A | Ki | = | 2000.0 | nM | 5.7 | Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp... | 24918870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24918870 | 10.1021/jm500550e | No relevant target | 4 |
| 24918870 | 10.1021/jm500550e | Tyrosine-protein kinase ITK/TSK | 3 |
| 24918870 | 10.1021/jm500550e | Unchecked | 2 |
| 24918870 | 10.1021/jm500550e | Aurora kinase A | 2 |
Data from ChEMBL 36 via Core Engine