Compound Detail
CHEMBL2064697
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COc1ccc2c(c1)C1=NN(C(=O)CO)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]1CS2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL2064697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZJLCHZEOYYSMG-KXBFYZLASA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
2.28
ALogP
7
HBA
1
HBD
105.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | EC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.917 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | EC50 | = | 27000.0 | nM | 4.57 | Inhibition of TNFalpha-induced necroptosis in FEDD-deficient human Jurkat T cell... | 22832318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22832318 | 10.1016/j.bmcl.2012.06.098 | Liver | 2 |
| 22832318 | 10.1016/j.bmcl.2012.06.098 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine