Compound Detail
CHEMBL3892599
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N#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC(Nc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3892599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTAVQTXTWKRVCH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.39
ALogP
8
HBA
3
HBD
142.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 10.3 | 8.5 | 0.1 | 2 |
| 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 | = | 0.05 | nM | 10.3 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1.0 | nM | 9.0 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 200.0 | nM | 6.7 | HTRF Biochemical Assay: The reactions employed a common peptide substrate, LCB-E... | - |
Data from ChEMBL 36 via Core Engine