Compound Detail
CHEMBL4104105
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Basic Information
| ChEMBL ID | CHEMBL4104105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMQCMAJMXFBXRL-BETUJISGSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
1.60
ALogP
5
HBA
1
HBD
82.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.61 | 6.16 | 244.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | 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 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... | 29298069 |
| JAK1/TYK2 | IC50 | = | 211.0 | nM | 6.68 | Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... | 29298069 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 244.0 | nM | 6.61 | Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... | 29298069 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1970.0 | nM | 5.71 | 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