Compound Detail
CHEMBL2385455
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COc1cc2c(cc1-c1c(OC)ccc3c1[nH]c1c4c(c(C)cc13)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1cc(C)c3c(c1n2C)C=CC(C)(C/C=C(\C)CCC=C(C)C)O3
Basic Information
| ChEMBL ID | CHEMBL2385455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQUBRQMHOZTSFY-BVDGQYGUSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
843.2
MW (Da)
15.76
ALogP
5
HBA
1
HBD
57.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.19 | 5.13 | 6500.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.38 | 4.38 | 41800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 6500.0 | nM | 5.19 | Metal chelating activity of the compound after 10 mins by spectrophotometric ana... | 23691929 |
| No relevant target | IC50 | = | 8600.0 | nM | 5.07 | Antioxidant activity assessed as nitric oxide scavenging activity after 150 mins... | 23691929 |
| NON-PROTEIN TARGET | IC50 | = | 13200.0 | nM | 4.88 | Antioxidant activity assessed as hydroxyl radical scavenging activity after 15 m... | 23691929 |
| Radical scavenging activity | IC50 | = | 41800.0 | nM | 4.38 | Antioxidant activity assessed as DPPH free radical scavenging activity by spectr... | 23691929 |
| Unchecked | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of alpha glucosidase (unknown origin) assessed as p-nitrophenyl alpha... | 23691929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23691929 | 10.1021/np300464t | Albumin | 6 |
| 23691929 | 10.1021/np300464t | DNA | 5 |
| 23691929 | 10.1021/np300464t | NON-PROTEIN TARGET | 3 |
| 23691929 | 10.1021/np300464t | No relevant target | 2 |
| 23691929 | 10.1021/np300464t | Unchecked | 1 |
| 23691929 | 10.1021/np300464t | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine