Compound Detail
CHEMBL4064018
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Basic Information
| ChEMBL ID | CHEMBL4064018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGGMDGBYOJHPIX-AAEUAGOBSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
1.57
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.4 | 7.5175 | 0.4 | 4 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.01 | 6.01 | 984.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 109.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 3.2 | hr | Homo sapiens |
| T1/2 | 2.733 | hr | Rattus norvegicus |
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 recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... | 28139931 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... | 28139931 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 116.0 | nM | 6.94 | Inhibition of JAK3 in human PBMC assessed as inhibition of IL-15 induced STAT5 p... | 28139931 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 399.0 | nM | 6.4 | Inhibition of JAK3 in human whole blood assessed as inhibition of IL-15 induced ... | 28139931 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 984.0 | nM | 6.01 | Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (86... | 28139931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Tyrosine-protein kinase JAK3 | 4 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Tyrosine-protein kinase JAK1 | 2 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Liver | 2 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Blood | 2 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Rattus norvegicus | 2 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Tyrosine-protein kinase JAK2 | 1 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | MDCKII-LE | 1 |
| 28139931 | 10.1021/acs.jmedchem.6b01694 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine