Compound Detail
CHEMBL550791
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O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@](O)(C(=O)O)[C@H](O)C3
Basic Information
| ChEMBL ID | CHEMBL550791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBMVUALJSJNKQX-BZQUYTCOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
1.98
ALogP
7
HBA
4
HBD
133.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
1
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 | 6.65 | 6.65 | 222.0 | 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 | = | 222.0 | nM | 6.65 | 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