Compound Detail
CHEMBL4469900
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C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
Basic Information
| ChEMBL ID | CHEMBL4469900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPDQGDJJVZFPTQ-HSZRJFAPSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
3.42
ALogP
10
HBA
3
HBD
144.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Ki 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 7.47 | 7.47 | 33.7 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 3.7 | nM | 8.43 | Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues)... | 30999237 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues... | 30999237 |
| Tyrosine-protein kinase ITK/TSK | Ki | = | 33.7 | nM | 7.47 | Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues)... | 30999237 |
| Tyrosine-protein kinase BTK | IC50 | = | 270.0 | nM | 6.57 | Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed... | 30999237 |
| Epidermal growth factor receptor | IC50 | = | 499.0 | nM | 6.3 | Inhibition of recombinant human N-terminal GST-tagged EGFR kinase domain (696 to... | 30999237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30999237 | 10.1016/j.ejmech.2019.03.055 | Tyrosine-protein kinase ITK/TSK | 5 |
| 30999237 | 10.1016/j.ejmech.2019.03.055 | Tyrosine-protein kinase BTK | 1 |
| 30999237 | 10.1016/j.ejmech.2019.03.055 | Tyrosine-protein kinase JAK3 | 1 |
| 30999237 | 10.1016/j.ejmech.2019.03.055 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine