Compound Detail
CHEMBL4645113
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Basic Information
| ChEMBL ID | CHEMBL4645113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCAQAKUWAWWANZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
2.30
ALogP
2
HBA
2
HBD
61.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20... | 32462873 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 res... | 32462873 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 res... | 32462873 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20... | 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