Compound Detail
CHEMBL3407585
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 | CHEMBL3407585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTYLHNDNHPELSN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.6
MW (Da)
5.51
ALogP
3
HBA
2
HBD
40.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.67 | 4.67 | 21300.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.39 | 4.39 | 40600.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.34 | 4.34 | 45300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for ... | 25418133 |
| Amine oxidase [flavin-containing] B | IC50 | = | 21300.0 | nM | 4.67 | Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells pre... | 25418133 |
| Cholinesterase | IC50 | = | 40600.0 | nM | 4.39 | Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for... | 25418133 |
| Amine oxidase [flavin-containing] A | IC50 | = | 45300.0 | nM | 4.34 | Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells pre... | 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