Compound Detail
CHEMBL4066236
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Basic Information
| ChEMBL ID | CHEMBL4066236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDWOYBVROAQKIS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
3.88
ALogP
4
HBA
3
HBD
80.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Janus Kinase (JAK) CHEMBL2363062 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.7 | 7.7 | 20.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in ba... | 27983835 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in ba... | 27983835 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in ba... | 27983835 |
| Janus Kinase (JAK) | IC50 | = | 18.6 | nM | 7.73 | Inhibition of JAK in human PBMC assessed as reduction in human recombinant IL-2/... | 27983835 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 20.1 | nM | 7.7 | Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 ... | 27983835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Tyrosine-protein kinase JAK1 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Tyrosine-protein kinase JAK2 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Tyrosine-protein kinase JAK3 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Liver | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | No relevant target | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Janus Kinase (JAK) | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine