Compound Detail
CHEMBL453974
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C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL453974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYZWZEOGROVVHK-RPJJWQTDSA-N |
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
364.8
MW (Da)
2.69
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 7.31
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.31 | 5.6525 | 49.0 | 4 |
| Jurkat CHEMBL397 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 6.63 | 6.63 | 234.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.56 | 5.84 | 275.0 | 2 |
| BJ CHEMBL614358 | EC50 | 6.51 | 5.6433 | 309.0 | 3 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 5.25 | 5.165 | 5660.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine