Compound Detail
CHEMBL520432
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CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL520432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMBNQDYIJPDYEP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
3.63
ALogP
8
HBA
3
HBD
152.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.0 | 6.945 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ITK by DELFIA method | 19111460 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium infl... | 19111460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Tyrosine-protein kinase ITK/TSK | 2 |
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Insulin receptor | 1 |
Data from ChEMBL 36 via Core Engine