Compound Detail
CHEMBL3899281
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N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3899281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPBWRFLJCZNADY-NILFDRSVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.42
ALogP
7
HBA
3
HBD
126.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 3.0 | nM | 8.52 | Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 21.0 | nM | 7.68 | Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... | - |
Data from ChEMBL 36 via Core Engine