Compound Detail
CHEMBL4112701
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N#C[C@@H]1CN(Cc2cccc(F)n2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4112701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUESRGZHWCRKGV-AUUYWEPGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
2.99
ALogP
7
HBA
2
HBD
112.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 2.0 | nM | 8.7 | Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 24.0 | nM | 7.62 | Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1... | - |
Data from ChEMBL 36 via Core Engine