Compound Detail
CHEMBL2177465
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CCN(CC)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2177465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKEIVOAMZWLLFT-NSPIFIKESA-N |
| Parent Compound | CHEMBL2220421 |
| Active Moiety | CHEMBL2220421 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
3.77
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.11 | 5.11 | 7710.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 7710.0 | nM | 5.11 | Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red r... | 22978824 |
| Amine oxidase [flavin-containing] A | IC50 | = | 41400.0 | nM | 4.38 | Inhibition of human recombinant MAOA assessed as H2O2 production by Amplex Red r... | 22978824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22978824 | 10.1021/jm300978h | Unchecked | 2 |
| 22978824 | 10.1021/jm300978h | Amine oxidase [flavin-containing] B | 1 |
| 22978824 | 10.1021/jm300978h | Amine oxidase [flavin-containing] A | 1 |
| 22978824 | 10.1021/jm300978h | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine