Compound Detail
CHEMBL4439631
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CC(C)=CCc1c(O)cc(/C=C/c2ccc3c(c2)[C@H](c2cc(O)c4c(c2)OC(C)(C)CC4)[C@@H](c2ccc(O)cc2)O3)cc1O
Basic Information
| ChEMBL ID | CHEMBL4439631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIOIWUXYFRFDPD-HDFOJDPKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
8.56
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.41 | 5.41 | 3930.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.09 | 5.09 | 8120.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.45 | 4.45 | 35330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 3930.0 | nM | 5.41 | Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substr... | 30529634 |
| Amine oxidase [flavin-containing] A | IC50 | = | 8120.0 | nM | 5.09 | Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substr... | 30529634 |
| No relevant target | IC50 | = | 35330.0 | nM | 4.45 | Antioxidant activity assessed as inhibition of DPPH free radical after 30 mins b... | 30529634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529634 | 10.1016/j.ejmech.2018.11.040 | PC-12 | 26 |
| 30529634 | 10.1016/j.ejmech.2018.11.040 | Unchecked | 10 |
| 30529634 | 10.1016/j.ejmech.2018.11.040 | No relevant target | 4 |
| 30529634 | 10.1016/j.ejmech.2018.11.040 | Amine oxidase [flavin-containing] A | 1 |
| 30529634 | 10.1016/j.ejmech.2018.11.040 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine