Compound Detail
CHEMBL2441279
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CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL2441279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AARZYPZTMIRNPN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
2.87
ALogP
9
HBA
3
HBD
138.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.3 | 6.3 | 501.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 6.31 | nM | 8.2 | Inhibition of ITK (unknown origin) | 24900590 |
| Aurora kinase B | Ki | = | 316.23 | nM | 6.5 | Inhibition of Aurora-B (unknown origin) | 24900590 |
| Tyrosine-protein kinase Lck | Ki | = | 501.19 | nM | 6.3 | Inhibition of LCK (unknown origin) | 24900590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900590 | 10.1021/ml400206q | Aurora kinase B | 1 |
| 24900590 | 10.1021/ml400206q | Tyrosine-protein kinase Lck | 1 |
| 24900590 | 10.1021/ml400206q | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine