Compound Detail
CHEMBL480554
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CC(C)C(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
Basic Information
| ChEMBL ID | CHEMBL480554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUQHWQFKZDOVQP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
3.76
ALogP
6
HBA
2
HBD
130.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.7 | 6.97 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 20.0 | nM | 7.7 | Inhibition of ITK by DELFIA method | 19111460 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 570.0 | nM | 6.24 | 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