Compound Detail
CHEMBL4522075
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C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ncccc45)C(=O)NC3=O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4522075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZJNLXQOAICYQK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
2.98
ALogP
5
HBA
2
HBD
98.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.4 | 7.26 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 750.0 | nM | 6.12 | 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