Compound Detail
CHEMBL4063688
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Basic Information
| ChEMBL ID | CHEMBL4063688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBZYXEJODPVJRK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
5.03
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.21 | 5.21 | 6090.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.2 | 5.2 | 6310.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 6090.0 | nM | 5.21 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 28237559 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6310.0 | nM | 5.2 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 28237559 |
| Acetylcholinesterase | IC50 | = | 28700.0 | nM | 4.54 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate meas... | 28237559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28237559 | 10.1016/j.bmc.2017.02.027 | Unchecked | 3 |
| 28237559 | 10.1016/j.bmc.2017.02.027 | Acetylcholinesterase | 1 |
| 28237559 | 10.1016/j.bmc.2017.02.027 | Amine oxidase [flavin-containing] A | 1 |
| 28237559 | 10.1016/j.bmc.2017.02.027 | Amine oxidase [flavin-containing] B | 1 |
| 28237559 | 10.1016/j.bmc.2017.02.027 | Amyloid-beta precursor protein | 1 |
| 28237559 | 10.1016/j.bmc.2017.02.027 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine