Compound Detail
CHEMBL331650
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Basic Information
| ChEMBL ID | CHEMBL331650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXSUDGOMXIPDMU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
3.10
ALogP
4
HBA
2
HBD
73.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3254 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Monoamine oxidase CHEMBL2111399 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Diamine oxidase [copper-containing] CHEMBL2118 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 30.0 | nM | 7.52 | Inhibiting activity of the compound was determined against human Monoamine oxida... | 12443791 |
| Amine oxidase [flavin-containing] A | Ki | = | 52.0 | nM | 7.28 | Inhibiting activity of the compound was determined against bovine Monoamine oxid... | 12443791 |
| Monoamine oxidase | Ki | = | 80.0 | nM | 7.1 | Inhibitory activity against Monoamine oxidase from Bovine brain mitochondria | 12443791 |
| Diamine oxidase [copper-containing] | Ki | = | 100000.0 | nM | 4.0 | Inhibitory activity against Swine kidney diamine oxidase (SKDAO) | 12443791 |
| Unchecked | Ki | = | 100000.0 | nM | 4.0 | Inhibitory activity against Serum amine oxidase | 12443791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12443791 | 10.1016/s0960-894x(02)00699-6 | Monoamine oxidase | 1 |
| 12443791 | 10.1016/s0960-894x(02)00699-6 | Diamine oxidase [copper-containing] | 1 |
| 12443791 | 10.1016/s0960-894x(02)00699-6 | Unchecked | 1 |
| 12443791 | 10.1016/s0960-894x(02)00699-6 | Amine oxidase [flavin-containing] A | 1 |
| 12443791 | 10.1016/s0960-894x(02)00699-6 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine