Compound Detail
CHEMBL121432
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Basic Information
| ChEMBL ID | CHEMBL121432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHKXZHVNPHEEQH-UHFFFAOYSA-N |
6
Targets
6
Activities
2
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 7.89
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3254 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3681 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Monoamine oxidase CHEMBL2111399 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Diamine oxidase [copper-containing] CHEMBL2118 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 13.0 | nM | 7.89 | Inhibiting activity of the compound was determined against bovine Monoamine oxid... | 12443791 |
| Amine oxidase [flavin-containing] B | Ki | = | 38.0 | nM | 7.42 | Inhibiting activity of the compound was determined against human Monoamine oxida... | 12443791 |
| Amine oxidase [flavin-containing] A | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against Monoamine oxidase at the selectivity factor of 4000 | 12443791 |
| Monoamine oxidase | Ki | = | 50.0 | nM | 7.3 | Inhibitory activity against Monoamine oxidase from Bovine brain mitochondria | 12443791 |
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | Inhibitory activity against Serum amine oxidase | 12443791 |
| Diamine oxidase [copper-containing] | Ki | = | 25000.0 | nM | 4.6 | Inhibitory activity against Swine kidney diamine oxidase (SKDAO) | 12443791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12443791 | 10.1016/s0960-894x(02)00699-6 | Amine oxidase [flavin-containing] A | 2 |
| 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] B | 1 |
Data from ChEMBL 36 via Core Engine