Compound Detail
CHEMBL3114781
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Basic Information
| ChEMBL ID | CHEMBL3114781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHEQZUSXNKTDJT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
3.19
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.24 | 6.24 | 576.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.66 | 5.66 | 2174.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 4.96 | 4.96 | 11080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 576.0 | nM | 6.24 | Inhibition of JAK3 (unknown origin) | 24461299 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 2174.0 | nM | 5.66 | Inhibition of JAK1 (unknown origin) | 24461299 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 11080.0 | nM | 4.96 | Inhibition of JAK2 (unknown origin) | 24461299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Tyrosine-protein kinase JAK3 | 1 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Tyrosine-protein kinase JAK2 | 1 |
| 24461299 | 10.1016/j.bmcl.2014.01.001 | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine