Compound Detail
CHEMBL5083014
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Basic Information
| ChEMBL ID | CHEMBL5083014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWXZXJNJQZFMAE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.84
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.11 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi... | 35195417 |
| Acetylcholinesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant AChE by Ellman's spectrophotometric assay | 35195417 |
| Amine oxidase [flavin-containing] A | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibi... | 35195417 |
| Cholinesterase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of horse serum BChE by Ellman's spectrophotometric assay | 35195417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195417 | 10.1021/acs.jmedchem.1c01784 | ADMET | 4 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | No relevant target | 3 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Amine oxidase [flavin-containing] A | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Amine oxidase [flavin-containing] B | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Acetylcholinesterase | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine