Compound Detail
CHEMBL3642303
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CN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3642303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPELBSOBEYYYKY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
3.12
ALogP
9
HBA
1
HBD
86.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.42 | 7.42 | 37.8 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 6.3 | 6.3 | 502.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.8 | nM | 9.1 | In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 37.8 | nM | 7.42 | In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... | - |
| Focal adhesion kinase 1 | IC50 | = | 502.4 | nM | 6.3 | In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... | - |
Data from ChEMBL 36 via Core Engine