Compound Detail
CHEMBL261208
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C[C@H]1[C@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@@H]2c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
Basic Information
| ChEMBL ID | CHEMBL261208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSAMRWOMXJWVCE-JZKKJFRISA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
3.25
ALogP
6
HBA
4
HBD
128.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.75
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of malate dehydrogenase | 18333608 |
| Unchecked | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of malate dehydrogenase in presence of 0.1% Triton X-100 | 18333608 |
| Cruzipain | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of cruzain in presence of 0.01% Triton X-100 | 18333608 |
| Unchecked | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of chymotrypsin | 18333608 |
| Unchecked | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of beta-lactamase AmpC | 18333608 |
| Cruzipain | IC50 | = | 95000.0 | nM | 4.02 | Inhibition of cruzain | 18333608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18333608 | 10.1021/jm701500e | Unchecked | 6 |
| 18333608 | 10.1021/jm701500e | Cruzipain | 2 |
Data from ChEMBL 36 via Core Engine