Compound Detail
CHEMBL4632897
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Basic Information
| ChEMBL ID | CHEMBL4632897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCLWUEGWKKBNEJ-MQMHXKEQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.89
ALogP
3
HBA
3
HBD
90.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.96 | 6.0 | 110.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 res... | 32462873 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20... | 32462873 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20... | 32462873 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 res... | 32462873 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-ind... | 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 |
Data from ChEMBL 36 via Core Engine