Compound Detail
CHEMBL4170002
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Cc1c2c(nn1-c1ccc(/C=N/NC(=S)NCN3CCOCC3)cc1)-c1ccccc1S(=O)(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL4170002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BURGWBLXQGKASY-CVKSISIWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
2.07
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.36 | 5.36 | 4340.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 4340.0 | nM | 5.36 | Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate a... | 30108763 |
| Amine oxidase [flavin-containing] A | IC50 | = | 64800.0 | nM | 4.19 | Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate a... | 30108763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108763 | 10.1039/C6MD00570E | Amine oxidase [flavin-containing] A | 2 |
| 30108763 | 10.1039/C6MD00570E | Amine oxidase [flavin-containing] B | 2 |
Data from ChEMBL 36 via Core Engine