Compound Detail
CHEMBL3923040
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Basic Information
| ChEMBL ID | CHEMBL3923040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCYVEIMUOZPCCD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
1.78
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.67
Ki 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.67 | 4.67 | 21630.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 4.21 | 4.21 | 60960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 5700.0 | nM | 5.24 | Inhibition of recombinant human MAOA using kynuramine as substrate assessed as d... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 21630.0 | nM | 4.67 | Inhibition of recombinant human MAOA using kynuramine as substrate assessed as d... | - |
| Caspase-3 | IC50 | = | 60960.0 | nM | 4.21 | Inhibition of recombinant human caspase-3 using Ac-DEVD-AMC as substrate preincu... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00228E | Amine oxidase [flavin-containing] B | 3 |
| - | 10.1039/C6MD00228E | Amine oxidase [flavin-containing] A | 3 |
| - | 10.1039/C6MD00228E | Unchecked | 1 |
| - | 10.1039/C6MD00228E | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine