Compound Detail
CHEMBL3642412
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CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc([C@@H]5CCN(CC(N)=O)C[C@@H]5O)c4)nc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3642412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGPMWUPWDLVLFB-GMAHTHKFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
2.18
ALogP
9
HBA
3
HBD
142.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.88 | 7.88 | 13.2 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 6.0 | 6.0 | 999.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.55 | nM | 9.26 | In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 13.23 | nM | 7.88 | In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... | - |
| Focal adhesion kinase 1 | IC50 | = | 999.0 | nM | 6.0 | In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity o... | - |
Data from ChEMBL 36 via Core Engine