Compound Detail
CHEMBL261386
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Basic Information
| ChEMBL ID | CHEMBL261386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYYPZVBYHBGFJH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
363.8
MW (Da)
5.02
ALogP
2
HBA
2
HBD
61.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of JAK1 | 21942426 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of JAK2 | 21942426 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of TYK2 | 21942426 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of JAK3 | 21942426 |
| Unchecked | IC50 | = | 530.0 | nM | 6.28 | Inhibition of human recombinant mPGES1 | 18029174 |
| A549 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of IL-1-beta-stimulated PGE2 production in human A549 cells in presen... | 18029174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21942426 | 10.1021/jm200909u | No relevant target | 2 |
| 21942426 | 10.1021/jm200909u | Rattus norvegicus | 2 |
| 18029174 | 10.1016/j.bmcl.2007.10.033 | A549 | 1 |
| 18029174 | 10.1016/j.bmcl.2007.10.033 | Unchecked | 1 |
| 21942426 | 10.1021/jm200909u | Unchecked | 1 |
| 21942426 | 10.1021/jm200909u | Tyrosine-protein kinase JAK3 | 1 |
| 21942426 | 10.1021/jm200909u | Tyrosine-protein kinase JAK2 | 1 |
| 21942426 | 10.1021/jm200909u | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 21942426 | 10.1021/jm200909u | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine