Compound Detail
CHEMBL500517
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CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL500517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGENIWTWTKBDBN-FMIVXFBMSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
3.47
ALogP
8
HBA
3
HBD
165.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.3 | 7.345 | 5.0 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of ITK by DELPHIA | 18930400 |
| Tyrosine-protein kinase BTK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of BTK | 18930400 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 410.0 | nM | 6.39 | Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibit... | 18930400 |
| Tyrosine-protein kinase TXK | IC50 | = | 700.0 | nM | 6.16 | Inhibition of TXK | 18930400 |
| Insulin receptor | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of IRK by DELPHIA | 18930400 |
| T-cell | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of anti-CD3/anti-CD28-stimulated IL2 production in human CD4+ T cells | 18930400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18930400 | 10.1016/j.bmcl.2008.09.098 | Tyrosine-protein kinase ITK/TSK | 2 |
| 18930400 | 10.1016/j.bmcl.2008.09.098 | Insulin receptor | 1 |
| 18930400 | 10.1016/j.bmcl.2008.09.098 | T-cell | 1 |
| 18930400 | 10.1016/j.bmcl.2008.09.098 | Tyrosine-protein kinase BTK | 1 |
| 18930400 | 10.1016/j.bmcl.2008.09.098 | Tyrosine-protein kinase TXK | 1 |
Data from ChEMBL 36 via Core Engine