Compound Detail
CHEMBL205799
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CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL205799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLDHRDIOVUTLTI-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
4.06
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 6.0 | 6.0 | 1000.0 | 3 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Itk | 16481166 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Itk | 16682193 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human Itk using GST-SLP-76 as peptide substrate incubated for 10 m... | 15323564 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Bmx (unknown origin) using GST-SLP-76 as peptide substrate incubat... | 15323564 |
| Jurkat | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of IL2 production in Jurkat T cells | 16682193 |
| Cyclin-dependent kinase 2 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Cdk2 (unknown origin) using GST-SLP-76 as peptide substrate incuba... | 15323564 |
| Tyrosine-protein kinase BTK | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of Btk (unknown origin) using GST-SLP-76 as peptide substrate incubat... | 15323564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase SYK | 1 |
| 15323564 | 10.1021/bi049428r | Glycogen synthase kinase-3 beta | 1 |
| 15323564 | 10.1021/bi049428r | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 15323564 | 10.1021/bi049428r | RAC-alpha serine/threonine-protein kinase | 1 |
| 15323564 | 10.1021/bi049428r | Protein kinase C (PKC) | 1 |
| 15323564 | 10.1021/bi049428r | cAMP-dependent protein kinase (PKA) | 1 |
| 15323564 | 10.1021/bi049428r | Mitogen-activated protein kinase 3 | 1 |
| 15323564 | 10.1021/bi049428r | Cyclin-dependent kinase 2 | 1 |
| 15323564 | 10.1021/bi049428r | Epidermal growth factor receptor | 1 |
| 15323564 | 10.1021/bi049428r | Insulin receptor | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase ZAP-70 | 1 |
| 16481166 | 10.1016/j.bmcl.2006.01.115 | Tyrosine-protein kinase ITK/TSK | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase Fyn | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase Lck | 1 |
| 15323564 | 10.1021/bi049428r | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase BTK | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase Tec | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase TXK | 1 |
| 15323564 | 10.1021/bi049428r | Tyrosine-protein kinase ITK/TSK | 1 |
| 16682193 | 10.1016/j.bmcl.2006.04.060 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine