Compound Detail
CHEMBL3647849
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Basic Information
| ChEMBL ID | CHEMBL3647849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJOAJYMKXKLCTP-DGFSRKRXSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.8
MW (Da)
2.60
ALogP
6
HBA
3
HBD
117.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.6 | 9.26 | 0.2 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.25 | nM | 9.6 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... | 29156136 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 6.0 | nM | 8.22 | HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 26000.0 | nM | 4.58 | Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes | 29156136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Tyrosine-protein kinase JAK1 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29156136 | 10.1021/acs.jmedchem.7b01135 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine