Compound Detail
CHEMBL4100431
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Basic Information
| ChEMBL ID | CHEMBL4100431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZOGHNDWZHFIJP-DTORHVGOSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
0.47
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.89 | 5.405 | 1290.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... | 29298069 |
| JAK1/TYK2 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... | 29298069 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... | 29298069 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induc... | 29298069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29298069 | 10.1021/acs.jmedchem.7b01598 | Tyrosine-protein kinase JAK2 | 2 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | Tyrosine-protein kinase JAK1 | 1 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | Unchecked | 1 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | JAK1/TYK2 | 1 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | Liver | 1 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | No relevant target | 1 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | Tyrosine-protein kinase JAK3 | 1 |
| 29298069 | 10.1021/acs.jmedchem.7b01598 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine