Compound Detail
CHEMBL4443416
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N#CCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)C1
Basic Information
| ChEMBL ID | CHEMBL4443416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLTZBRYVCVDXSL-NSHDSACASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.8
MW (Da)
1.28
ALogP
8
HBA
3
HBD
152.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues... | 31609613 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues... | 31609613 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed... | 31609613 |
| JAK3/JAK1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene... | 31609613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31609613 | 10.1021/acs.jmedchem.9b00533 | Tyrosine-protein kinase JAK3 | 1 |
| 31609613 | 10.1021/acs.jmedchem.9b00533 | Tyrosine-protein kinase JAK2 | 1 |
| 31609613 | 10.1021/acs.jmedchem.9b00533 | Tyrosine-protein kinase JAK1 | 1 |
| 31609613 | 10.1021/acs.jmedchem.9b00533 | CHO-K1 | 1 |
| 31609613 | 10.1021/acs.jmedchem.9b00533 | JAK3/JAK1 | 1 |
Data from ChEMBL 36 via Core Engine