Compound Detail
CHEMBL557846
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O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)CC3
Basic Information
| ChEMBL ID | CHEMBL557846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVJFVMZVICCYGP-DLBZAZTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
2.91
ALogP
6
HBA
3
HBD
96.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.64 | 6.64 | 227.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biot... | 19427203 |
| Jurkat | IC50 | = | 227.0 | nM | 6.64 | Antiproliferative activity against JAK3 expressing IL2-stimulated human Jurkat c... | 19427203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19427203 | 10.1016/j.bmcl.2009.04.039 | Jurkat | 2 |
| 19427203 | 10.1016/j.bmcl.2009.04.039 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine