Compound Detail
CHEMBL4562744
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CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCOCC4)c23)n1
Basic Information
| ChEMBL ID | CHEMBL4562744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHACTKLHFBISNC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
3.43
ALogP
10
HBA
3
HBD
133.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.03 | 6.03 | 937.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 5.79 | 5.79 | 1607.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 7.1 | nM | 8.15 | Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues)... | 30999237 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 186.0 | nM | 6.73 | Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues... | 30999237 |
| Epidermal growth factor receptor | IC50 | = | 937.0 | nM | 6.03 | Inhibition of recombinant human N-terminal GST-tagged EGFR kinase domain (696 to... | 30999237 |
| Tyrosine-protein kinase BTK | IC50 | = | 1607.0 | nM | 5.79 | Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed... | 30999237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30999237 | 10.1016/j.ejmech.2019.03.055 | Tyrosine-protein kinase ITK/TSK | 1 |
| 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