Compound Detail
CHEMBL4450627
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C=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4450627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFOCQUAETSVAIY-UHFFFAOYSA-N |
1
Targets
5
Activities
3
Assay Types
13
PK Parameters
11
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.48
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.85
IC50 2 meas. best 9.4
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.4 | 8.25 | 0.4 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | EC50 | 6.85 | 6.685 | 141.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 995.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 997.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 578.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 608.0 | ng.hr.mL-1 | Mus musculus |
| CL | 34.1 | mL.min-1.kg-1 | Mus musculus |
| CL | 138.47 | mL.min-1.kg-1 | Mus musculus |
| F | 24.4 | % | Mus musculus |
| MRT | 0.48 | hr | Mus musculus |
| MRT | 1.51 | hr | Mus musculus |
| T1/2 | 0.44 | hr | Mus musculus |
| T1/2 | 1.66 | hr | Mus musculus |
| Vd | 1.3 | L.kg-1 | Mus musculus |
| Vd | 18.8 | L.kg-1 | Mus musculus |
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 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed ... | 30615446 |
| Tyrosine-protein kinase JAK3 | EC50 | = | 141.0 | nM | 6.85 | Inhibition of JAK3 in human CTLL2 cells assessed as reduction in IL15-induced ST... | 30615446 |
| Tyrosine-protein kinase JAK3 | EC50 | = | 305.0 | nM | 6.52 | Inhibition of JAK3 in human CTLL2 cells assessed as reduction in IL2-induced STA... | 30615446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30615446 | 10.1021/acs.jmedchem.8b01823 | ADMET | 13 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Tyrosine-protein kinase JAK3 | 12 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Unchecked | 3 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Glycogen synthase kinase-3 beta | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Protein kinase C alpha type | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Protein kinase C gamma type | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Tyrosine-protein kinase BTK | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Epidermal growth factor receptor | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | JAK1/TYK2 | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | PBMC | 1 |
| 30615446 | 10.1021/acs.jmedchem.8b01823 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine