Compound Detail
CHEMBL3355726
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Cc1cc(Nc2cc(S(=O)(=O)c3ccccc3)cc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL3355726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GALDZRYXDQCYKT-WKILWMFISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.40
ALogP
7
HBA
4
HBD
120.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 4.0 | nM | 8.4 | Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK... | 25455497 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of PLC gamma-1 phosphorylation in human Jurkat T cells after 30 mins | 25455497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Tyrosine-protein kinase ITK/TSK | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Unchecked | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine