Compound Detail
CHEMBL4543011
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C#CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4543011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZULIUXQTWYLCI-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
3.04
ALogP
4
HBA
2
HBD
85.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Ki 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.1 | 7.885 | 0.8 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
| Tyrosine-protein kinase JAK3 | Ki | = | 55.0 | nM | 7.26 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 212.0 | nM | 6.67 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Tyrosine-protein kinase JAK3 | 5 |
Data from ChEMBL 36 via Core Engine