Compound Detail
CHEMBL3407581
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Basic Information
| ChEMBL ID | CHEMBL3407581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MENPQHDIPOYDSI-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
457.7
MW (Da)
5.62
ALogP
4
HBA
0
HBD
20.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.2 | 6.7 | 6.3 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.74 | 6.74 | 183.6 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 6.3 | nM | 8.2 | Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Amine oxidase [flavin-containing] B | IC50 | = | 183.6 | nM | 6.74 | Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Acetylcholinesterase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for ... | 25418133 |
| Cholinesterase | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for... | 25418133 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6300.0 | nM | 5.2 | Reversible inhibition of human MAO-A expressed in baculovirus infected BTI insec... | 25418133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] A | 3 |
| 25418133 | 10.1021/jm501501a | Unchecked | 2 |
| 25418133 | 10.1021/jm501501a | Cholinesterase | 2 |
| 25418133 | 10.1021/jm501501a | Acetylcholinesterase | 2 |
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] B | 2 |
| 25418133 | 10.1021/jm501501a | ADMET | 1 |
Data from ChEMBL 36 via Core Engine