Compound Detail
CHEMBL504194
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C/C(=C\c1cccnc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
Basic Information
| ChEMBL ID | CHEMBL504194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMPKLJSKGHAHCY-LVZFUZTISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
4.88
ALogP
6
HBA
2
HBD
126.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.41 | 6.605 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 39.0 | nM | 7.41 | Inhibition of ITK by DELPHIA | 18930400 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1600.0 | nM | 5.8 | Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibit... | 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 |
Data from ChEMBL 36 via Core Engine