Compound Detail
CHEMBL3113639
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3113639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJBPGDPRUYWCPW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
2.29
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.21 | 4.21 | 62300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydr... | 24393810 |
| Amine oxidase [flavin-containing] B | IC50 | = | 62300.0 | nM | 4.21 | Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydr... | 24393810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Rattus norvegicus | 3 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Liver microsome | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | D(2) dopamine receptor | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Unchecked | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Amine oxidase [flavin-containing] B | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine