Compound Detail
CHEMBL1765784
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CNc1cc(C#N)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1765784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQFCZTFEEFAYIY-SANMLTNESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.27
ALogP
6
HBA
3
HBD
104.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 27.0 | nM | 7.57 | Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay | 21391610 |
| Mast/stem cell growth factor receptor Kit | Ki | = | 400.0 | nM | 6.4 | Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay | 21391610 |
| Receptor-type tyrosine-protein kinase FLT3 | Ki | = | 410.0 | nM | 6.39 | Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay | 21391610 |
| Proto-oncogene tyrosine-protein kinase Src | Ki | = | 480.0 | nM | 6.32 | Inhibition of Src after 10 mins by radiometric phosphate incorporation assay | 21391610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21391610 | 10.1021/jm101499u | No relevant target | 2 |
| 21391610 | 10.1021/jm101499u | Caco-2 | 2 |
| 21391610 | 10.1021/jm101499u | Tyrosine-protein kinase ITK/TSK | 1 |
| 21391610 | 10.1021/jm101499u | Mast/stem cell growth factor receptor Kit | 1 |
| 21391610 | 10.1021/jm101499u | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 21391610 | 10.1021/jm101499u | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine