Compound Detail
CHEMBL460824
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CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL460824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPBLLWLBMPEKKB-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.31
ALogP
6
HBA
2
HBD
134.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.52 | 7.4767 | 3.0 | 6 |
| Unchecked CHEMBL612545 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant ITK by DELFIA assay | 18819794 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 12.0 | nM | 7.92 | Inhibition of ITK by DELPHIA assay | 18823779 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 17.0 | nM | 7.77 | Inhibition of ITK by DELFIA method | 19111460 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 20.0 | nM | 7.7 | Inhibition of ITK by DELFIA assay | 18819799 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 330.0 | nM | 6.48 | Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium infl... | 19111460 |
| Unchecked | IC50 | = | 340.0 | nM | 6.47 | Inhibition of ITK in chicken DT40 B cells assessed as calcium flux inhibition as... | 18823779 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell recep... | 18819794 |
| Tyrosine-protein kinase TXK | IC50 | = | 560.0 | nM | 6.25 | Inhibition of TXK | 18819794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Tyrosine-protein kinase ITK/TSK | 2 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Liver microsomes | 2 |
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Tyrosine-protein kinase ITK/TSK | 2 |
| 18823779 | 10.1016/j.bmcl.2008.09.016 | Tyrosine-protein kinase ITK/TSK | 1 |
| 18823779 | 10.1016/j.bmcl.2008.09.016 | Unchecked | 1 |
| 18823779 | 10.1016/j.bmcl.2008.09.016 | Jurkat | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Insulin receptor | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Jurkat | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Tyrosine-protein kinase Lyn | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Tyrosine-protein kinase Tec | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Tyrosine-protein kinase TXK | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Cytochrome P450 2C9 | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Cytochrome P450 3A4 | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Unchecked | 1 |
| 18819799 | 10.1016/j.bmcl.2008.09.015 | Tyrosine-protein kinase ITK/TSK | 1 |
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Insulin receptor | 1 |
Data from ChEMBL 36 via Core Engine