Compound Detail
CHEMBL4249444
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Basic Information
| ChEMBL ID | CHEMBL4249444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQGGMPPKUQLGMY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
2.90
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1000.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795... | 30145050 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826... | 30145050 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850... | 30145050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30145050 | 10.1016/j.bmc.2018.08.005 | Unchecked | 1 |
| 30145050 | 10.1016/j.bmc.2018.08.005 | ADMET | 1 |
| 30145050 | 10.1016/j.bmc.2018.08.005 | Tyrosine-protein kinase JAK2 | 1 |
| 30145050 | 10.1016/j.bmc.2018.08.005 | Tyrosine-protein kinase JAK1 | 1 |
| 30145050 | 10.1016/j.bmc.2018.08.005 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine