Compound Detail
CHEMBL4464668
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C=CC(=O)NCCCN(C)c1ccc([N+](=O)[O-])c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4464668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVOUCQIBOGFLEA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.77
ALogP
6
HBA
3
HBD
137.4
PSA (Ų)
0.14
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.4 | 7.94 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 332.0 | nM | 6.48 | 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 | 2 |
Data from ChEMBL 36 via Core Engine