Compound Detail
CHEMBL3355737
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O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3355737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOBZFSQNBHNUFD-WGSAOQKQSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.75
ALogP
7
HBA
4
HBD
120.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Ki 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 0.17 | nM | 9.77 | Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK... | 25455497 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | IC50 | = | 180.0 | nM | 6.75 | 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 | MDCK | 3 |
| 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 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Liver microsome | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Cytochrome P450 2C9 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Cytochrome P450 2C19 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Cytochrome P450 2D6 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Cytochrome P450 3A4 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Cyclin-dependent kinase 2 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 25455497 | 10.1016/j.bmcl.2014.10.020 | Muscle, skeletal receptor tyrosine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine