Compound Detail
CHEMBL1078889
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Basic Information
| ChEMBL ID | CHEMBL1078889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPIJYPKOHBKMAM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
2.49
ALogP
8
HBA
2
HBD
121.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.23 | 6.23 | 587.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.1 | 5.775 | 802.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.65 | 5.65 | 2220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 270.0 | nM | Rattus norvegicus |
| F | 5.4 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of GST-tagged JAK2 kinase | 19762238 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 587.0 | nM | 6.23 | Inhibition of GST-tagged JAK3 kinase | 19762238 |
| BaF3 | IC50 | = | 802.0 | nM | 6.1 | Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase a... | 19762238 |
| NON-PROTEIN TARGET | IC50 | = | 2220.0 | nM | 5.65 | Antiproliferative activity against IL-2-stimulated mouse CTLL-2 cells expressing... | 19762238 |
| BaF3 | IC50 | = | 3557.0 | nM | 5.45 | Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK3 kinase a... | 19762238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19762238 | 10.1016/j.bmcl.2009.08.071 | Caco-2 | 3 |
| 19762238 | 10.1016/j.bmcl.2009.08.071 | Rattus norvegicus | 3 |
| 19762238 | 10.1016/j.bmcl.2009.08.071 | BaF3 | 2 |
| 19762238 | 10.1016/j.bmcl.2009.08.071 | Tyrosine-protein kinase JAK2 | 1 |
| 19762238 | 10.1016/j.bmcl.2009.08.071 | Tyrosine-protein kinase JAK3 | 1 |
| 19762238 | 10.1016/j.bmcl.2009.08.071 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine