Compound Detail
CHEMBL564940
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COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O
Basic Information
| ChEMBL ID | CHEMBL564940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMECWJSRBVZTGX-DXPJPUQTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.4
MW (Da)
2.06
ALogP
8
HBA
3
HBD
122.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biot... | 19427203 |
| Jurkat | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against JAK3 expressing IL2-stimulated human Jurkat c... | 19427203 |
| Tyrosine-protein kinase Lck | IC50 | = | 300.0 | nM | 6.52 | Inhibition of LCK-mediated inhibition of biotinylated substrate phosphorylation | 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 |
| 19427203 | 10.1016/j.bmcl.2009.04.039 | Tyrosine-protein kinase SYK | 1 |
| 19427203 | 10.1016/j.bmcl.2009.04.039 | Tyrosine-protein kinase ZAP-70 | 1 |
| 19427203 | 10.1016/j.bmcl.2009.04.039 | MAP kinase-activated protein kinase 2 | 1 |
| 19427203 | 10.1016/j.bmcl.2009.04.039 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine