Compound Detail
CHEMBL5950030
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[C-]#[N+][C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL5950030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAEFGLZMHIAGMK-SNPRPXQTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
3.12
ALogP
5
HBA
3
HBD
97.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 4.0 | nM | 8.4 | Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 110.0 | nM | 6.96 | Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 150.0 | nM | 6.82 | Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 10000.0 | nM | 5.0 | Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... | - |
Data from ChEMBL 36 via Core Engine