Compound Detail
CHEMBL338404
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Basic Information
| ChEMBL ID | CHEMBL338404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIHKMGLJGLKLSI-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
198.7
MW (Da)
1.03
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Ki 2 meas. best 7.49
EC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.49 | 6.745 | 32.2 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.3 | 5.3 | 5040.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | EC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 32.2 | nM | 7.49 | Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incub... | 25600407 |
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | Inhibition of mitochondrial Monoamine oxidase-B purified from bovine liver | 8254625 |
| Amine oxidase [flavin-containing] B | Ki | = | 996.9 | nM | 6.0 | Inhibition of human recombinant microsomal MAO-B expressed in Pichia pastoris in... | 25600407 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5040.0 | nM | 5.3 | Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 120... | 30143367 |
| Amine oxidase [flavin-containing] B | EC50 | = | 29000.0 | nM | 4.54 | Inhibition of human recombinant soluble MAO-B assessed as thermal shift after 20... | 25600407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30143367 | 10.1016/j.bmc.2018.08.024 | Rattus norvegicus | 9 |
| 25600407 | 10.1016/j.bmc.2014.12.063 | Amine oxidase [flavin-containing] B | 5 |
| 8254625 | 10.1021/jm00076a026 | Unchecked | 1 |
| 30143367 | 10.1016/j.bmc.2018.08.024 | Amine oxidase [flavin-containing] A | 1 |
| 30143367 | 10.1016/j.bmc.2018.08.024 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine