Compound Detail
CHEMBL4634289
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Basic Information
| ChEMBL ID | CHEMBL4634289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGKZRAAHCZTDQA-NNYUYHANSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
2.60
ALogP
3
HBA
2
HBD
85.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.52 | 6.72 | 30.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.82 | 5.72 | 150.0 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 res... | 32462873 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20... | 32462873 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20... | 32462873 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 res... | 32462873 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-ind... | 32462873 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of JAK2 in human STAT5-irf1-bla TF1 cells assessed as reduction in EP... | 32462873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Tyrosine-protein kinase JAK1 | 2 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Tyrosine-protein kinase JAK2 | 2 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | No relevant target | 2 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Tyrosine-protein kinase JAK3 | 1 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 32462873 | 10.1021/acs.jmedchem.0c00359 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine