Compound Detail
CHEMBL3699530
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CC(C)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1)[C@H](O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3699530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZDYCWOHUSQCAJ-VOWSPCBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
4.18
ALogP
6
HBA
3
HBD
117.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.36 | nM | 9.44 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.0 | nM | 8.52 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
Data from ChEMBL 36 via Core Engine