Compound Detail
CHEMBL3407586
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Basic Information
| ChEMBL ID | CHEMBL3407586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBAHQYYCUNANCX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
5.42
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.06 | 6.06 | 876.6 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 876.6 | nM | 6.06 | Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Acetylcholinesterase | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for ... | 25418133 |
| Cholinesterase | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for... | 25418133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25418133 | 10.1021/jm501501a | Unchecked | 2 |
| 25418133 | 10.1021/jm501501a | Cholinesterase | 1 |
| 25418133 | 10.1021/jm501501a | Acetylcholinesterase | 1 |
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] B | 1 |
| 25418133 | 10.1021/jm501501a | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine