Compound Detail
CHEMBL3426309
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C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
Basic Information
| ChEMBL ID | CHEMBL3426309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNRFIKALOWSUBG-DAVFGYKESA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.79
ALogP
6
HBA
2
HBD
109.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.6 | 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 | = | 0.09 | nM | 10.05 | Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... | 25844760 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... | 25844760 |
| Tyrosine-protein kinase Lck | Ki | = | 460.0 | nM | 6.34 | Inhibition of LCK (unknown origin) | 25844760 |
| ADMET | IC50 | = | 12000.0 | nM | 4.92 | 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 | 2 |
| 25844760 | 10.1021/jm501998m | No relevant target | 2 |
| 25844760 | 10.1021/jm501998m | Hepatocyte | 2 |
| 25844760 | 10.1021/jm501998m | Tyrosine-protein kinase Lck | 1 |
| 25844760 | 10.1021/jm501998m | Unchecked | 1 |
| 25844760 | 10.1021/jm501998m | MDCK | 1 |
| 25844760 | 10.1021/jm501998m | Molecular identity unknown | 1 |
| 25844760 | 10.1021/jm501998m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine