Compound Detail
CHEMBL3093216
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Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL3093216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEWDJOBRWGPMKT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
1.01
ALogP
9
HBA
0
HBD
88.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.46 | 5.46 | 3480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 3480.0 | nM | 5.46 | Inhibition of human MAO-B | 24139167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2a | 3 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A1 | 3 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Amine oxidase [flavin-containing] A | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A3 | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2b | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine