Compound Detail
CHEMBL99134
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1c(C)c2c(c(C)c1O)CCC(C)(CC[N+](C)(C)C)O2.Cc1ccc(S(=O)(=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL99134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCKUZZXXLQTSON-UHFFFAOYSA-N |
| Parent Compound | CHEMBL86847 |
| Active Moiety | CHEMBL86847 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
3.50
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.7 | 5.64 | 2000.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibition of lipid autoxidation (TBARS formation) of rat brain homogen... | 7853338 |
| Rattus norvegicus | IC50 | = | 2600.0 | nM | 5.58 | The IC50 value was measured for inhibition of lipid autoxidation in rat brain ho... | 7636848 |
| Mus musculus | IC50 | = | 19000.0 | nM | 4.72 | The in vitro IC50 value was measured for inhibition of lipid autoxidation in mou... | 7636848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7636848 | 10.1021/jm00015a010 | Mus musculus | 2 |
| 7853338 | 10.1021/jm00003a008 | Rattus norvegicus | 1 |
| 7853338 | 10.1021/jm00003a008 | Mus musculus | 1 |
| 7853338 | 10.1021/jm00003a008 | Unchecked | 1 |
| 7636848 | 10.1021/jm00015a010 | Rattus norvegicus | 1 |
| 7636848 | 10.1021/jm00015a010 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine