Compound Detail
CHEMBL5804909
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C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)N[C@H]4CCC[C@H](CC#N)C4)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5804909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOTUVBCONQCDIK-WBVHZDCISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
2.75
ALogP
6
HBA
3
HBD
126.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.7 | 8.605 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.2 | nM | 9.7 | JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.2 | nM | 9.7 | Caliper Enzyme Assay (4 uM ATP): JAK Caliper Enzyme Assay at 4 μM: Test article ... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 30.8 | nM | 7.51 | JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DM... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 30.8 | nM | 7.51 | Caliper Enzyme Assay (4 mM ATP): JAK Caliper Enzyme Assay at 1 mM ATP: Test arti... | - |
Data from ChEMBL 36 via Core Engine