Compound Detail
CHEMBL3238005
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
CC[C@@H](C)[C@]12Oc3cc(C4=C(O)C(=O)C(c5ccc(O)cc5)=C(O)C4=O)ccc3O[N@+]1([O-])C(O)=C([C@@H](C)CC)N(O)C2=O
Basic Information
| ChEMBL ID | CHEMBL3238005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEXAABFDZKPMQT-DHJISALFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
4.53
ALogP
11
HBA
5
HBD
197.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.97
EC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Liver CHEMBL613580 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1070.0 | nM | 5.97 | Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucop... | 24645629 |
| Radical scavenging activity | IC50 | = | 12000.0 | nM | 4.92 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 24645629 |
| NON-PROTEIN TARGET | EC50 | = | 17000.0 | nM | 4.77 | Antioxidant activity assessed as potassium ferric cyanide ion reducing power aft... | 24645629 |
| Liver | IC50 | = | 27000.0 | nM | 4.57 | Antioxidant activity in mouse liver assessed as inhibition of Fe2+/ascorbate sys... | 24645629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24645629 | 10.1021/np401026b | NON-PROTEIN TARGET | 4 |
| 24645629 | 10.1021/np401026b | Radical scavenging activity | 1 |
| 24645629 | 10.1021/np401026b | Liver | 1 |
| 24645629 | 10.1021/np401026b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine