Compound Detail
CHEMBL3426306
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CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
Basic Information
| ChEMBL ID | CHEMBL3426306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFNLOYSFTSUDRG-IBGZPJMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
3.01
ALogP
6
HBA
2
HBD
109.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 6.7 | 6.7 | 198.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 0.5 | nM | 9.3 | Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... | 25844760 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 198.0 | nM | 6.7 | Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... | 25844760 |
| ADMET | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human Jurkat T cells without TCR stimulation assessed as ce... | 25844760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25844760 | 10.1021/jm501998m | Tyrosine-protein kinase ITK/TSK | 2 |
| 25844760 | 10.1021/jm501998m | ADMET | 1 |
| 25844760 | 10.1021/jm501998m | Tyrosine-protein kinase Lck | 1 |
| 25844760 | 10.1021/jm501998m | Unchecked | 1 |
| 25844760 | 10.1021/jm501998m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine