Compound Detail
CHEMBL5985816
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Cn1ccc(C2CCN(S(=O)(=O)C[C@H]3C[C@@H](N(C)c4ncnc5[nH]ccc45)C3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL5985816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNTSTFPYHHHPLZ-WOVMCDHWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
2.12
ALogP
7
HBA
1
HBD
100.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 10.18 | 10.18 | 0.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.066 | nM | 10.18 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.231 | nM | 9.64 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 5.77 | nM | 8.24 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
Data from ChEMBL 36 via Core Engine