Compound Detail
CHEMBL3658866
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CC(C)N1CCC(S(=O)(=O)C[C@H]2C[C@@H](N(C)c3ncnc4[nH]ccc34)C2)C1
Basic Information
| ChEMBL ID | CHEMBL3658866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMBVJRGBYOKWGM-XYPWUTKMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.07
ALogP
6
HBA
1
HBD
82.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.97 | 6.97 | 106.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.42 | 5.42 | 3760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 106.0 | nM | 6.97 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 106.0 | nM | 6.97 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3760.0 | nM | 5.42 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3760.0 | nM | 5.42 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
Data from ChEMBL 36 via Core Engine