Compound Detail
CHEMBL2391735
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COc1cc(/C=C2\CCC/C(=C\c3cc(CN(C)C)c(O)c(OC)c3)C2=O)cc(CN(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL2391735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUEVWPKKFFGGBK-CLVAPQHMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.46
ALogP
7
HBA
2
HBD
82.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.29 | 4.29 | 51800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.18 | 4.18 | 65900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 4800.0 | nM | 5.32 | Antioxidant activity assessed as DPPH free radical scavenging activity | 23357628 |
| NON-PROTEIN TARGET | IC50 | = | 16300.0 | nM | 4.79 | Antioxidant activity assessed as galvinoxyl free radical scavenging activity | 23357628 |
| HepG2 | IC50 | = | 24300.0 | nM | 4.61 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 23357628 |
| SGC-7901 | IC50 | = | 25800.0 | nM | 4.59 | Cytotoxicity against human SGC7901 cells assessed as growth inhibition after 72 ... | 23357628 |
| A549 | IC50 | = | 51800.0 | nM | 4.29 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 23357628 |
| HCT-116 | IC50 | = | 65900.0 | nM | 4.18 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 23357628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23357628 | 10.1016/j.bmcl.2012.12.098 | NON-PROTEIN TARGET | 6 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | Radical scavenging activity | 6 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | No relevant target | 2 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | HCT-116 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | A549 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | SGC-7901 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine