Compound Detail
CHEMBL3917864
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CC(C)(C#N)COC(=O)N1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL3917864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OITVIBANKHICLY-KBXCAEBGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
2.94
ALogP
8
HBA
2
HBD
150.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 1.0 | nM | 9.0 | Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 41.0 | nM | 7.39 | Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... | - |
Data from ChEMBL 36 via Core Engine