Compound Detail
CHEMBL3931250
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CC(C)(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)(F)F)CC3)cc2C(N)=O)cn1
Basic Information
| ChEMBL ID | CHEMBL3931250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBQWOCBODGSDEL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
2.75
ALogP
9
HBA
3
HBD
159.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.1 | nM | 10.0 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.7 | nM | 9.15 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
Data from ChEMBL 36 via Core Engine