Compound Detail
CHEMBL3647845
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C[C@]1(O)CC[C@H](n2cc(C(N)=O)c(Nc3ccc([C@@](C)(O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
Basic Information
| ChEMBL ID | CHEMBL3647845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWJCBVHBHULWRE-ALIQFICWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
3.11
ALogP
7
HBA
4
HBD
137.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.25 | nM | 9.6 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1.0 | nM | 9.0 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
Data from ChEMBL 36 via Core Engine