Compound Detail
CHEMBL2392121
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Basic Information
| ChEMBL ID | CHEMBL2392121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYQWAISRHSHNND-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040276 |
| Active Moiety | CHEMBL3040276 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
2.78
ALogP
5
HBA
3
HBD
96.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 CHEMBL4592 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Amine oxidase [copper-containing] 3 CHEMBL3437 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 | IC50 | = | 5.1 | nM | 8.29 | Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substr... | 23664164 |
| Amine oxidase [copper-containing] 3 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as subs... | 23664164 |
| Amine oxidase [flavin-containing] B | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant MAO-B using benzylamine as substrate after 1 hr ... | 23664164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23664164 | 10.1016/j.bmc.2013.04.011 | Rattus norvegicus | 2 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Unchecked | 2 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Amine oxidase [copper-containing] 3 | 2 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Amine oxidase [flavin-containing] A | 1 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine