Compound Detail
CHEMBL348961
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Basic Information
| ChEMBL ID | CHEMBL348961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWMJGRUHWFROPM-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
3.72
ALogP
4
HBA
0
HBD
52.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.55
IC50 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 10.85 | 10.85 | 0.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 6.55 | 5.7 | 280.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 0.014 | nM | 10.85 | Inhibitory concentration against Monoamine oxidase B was measured in baboon live... | 12467619 |
| Amine oxidase [flavin-containing] B | Ki | = | 280.0 | nM | 6.55 | Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insec... | 22018876 |
| Amine oxidase [flavin-containing] B | Ki | = | 14000.0 | nM | 4.85 | Inhibition constant against human recombinant Monoamine oxidase-B | 16137882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759116 | 10.1021/jm051091j | Amine oxidase [flavin-containing] A | 4 |
| 22018876 | 10.1016/j.ejmech.2011.09.042 | Amine oxidase [flavin-containing] B | 2 |
| 12467619 | 10.1016/s0960-894x(02)00838-7 | Amine oxidase [flavin-containing] B | 1 |
| 12467619 | 10.1016/s0960-894x(02)00838-7 | Amine oxidase [flavin-containing] A | 1 |
| 16137882 | 10.1016/j.bmcl.2005.07.043 | Amine oxidase [flavin-containing] B | 1 |
| 16759116 | 10.1021/jm051091j | Amine oxidase [flavin-containing] B | 1 |
| 22018876 | 10.1016/j.ejmech.2011.09.042 | Amine oxidase [flavin-containing] A | 1 |
| 22018876 | 10.1016/j.ejmech.2011.09.042 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 22018876 | 10.1016/j.ejmech.2011.09.042 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine