Compound Detail
CHEMBL4749677
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Basic Information
| ChEMBL ID | CHEMBL4749677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNRSNGYSTQQFNW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.26
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.03 | 7.03 | 93.4 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.24 | 6.24 | 576.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 93.4 | nM | 7.03 | Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... | 33428419 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... | 33428419 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 576.0 | nM | 6.24 | Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... | 33428419 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1080.0 | nM | 5.97 | Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... | 33428419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33428419 | 10.1021/acs.jmedchem.0c01026 | Unchecked | 3 |
| 33428419 | 10.1021/acs.jmedchem.0c01026 | Tyrosine-protein kinase JAK1 | 1 |
| 33428419 | 10.1021/acs.jmedchem.0c01026 | Tyrosine-protein kinase JAK2 | 1 |
| 33428419 | 10.1021/acs.jmedchem.0c01026 | Tyrosine-protein kinase JAK3 | 1 |
| 33428419 | 10.1021/acs.jmedchem.0c01026 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine