Compound Detail
CHEMBL2402160
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Basic Information
| ChEMBL ID | CHEMBL2402160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYDUDZPNGRTASE-ONEGZZNKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
4.65
ALogP
5
HBA
4
HBD
76.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.2 | 5.2 | 6270.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.19 | 5.19 | 6510.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.15 | 5.15 | 7080.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.85 | 4.85 | 14090.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.67 | 4.67 | 21250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6270.0 | nM | 5.2 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 23799643 |
| Amyloid-beta precursor protein | IC50 | = | 6510.0 | nM | 5.19 | Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) ... | 23799643 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7080.0 | nM | 5.15 | Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for... | 23799643 |
| Amine oxidase [flavin-containing] B | IC50 | = | 14090.0 | nM | 4.85 | Inhibition of human recombinant MAOB using benzylamine as substrate incubated fo... | 23799643 |
| Cholinesterase | IC50 | = | 21250.0 | nM | 4.67 | Inhibition of equine serum BuChE using butylthiocholine chloride as substrate pr... | 23799643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23799643 | 10.1021/jm400567s | Amyloid-beta precursor protein | 9 |
| 23799643 | 10.1021/jm400567s | No relevant target | 6 |
| 23799643 | 10.1021/jm400567s | NON-PROTEIN TARGET | 1 |
| 23799643 | 10.1021/jm400567s | ADMET | 1 |
| 23799643 | 10.1021/jm400567s | Amine oxidase [flavin-containing] B | 1 |
| 23799643 | 10.1021/jm400567s | Amine oxidase [flavin-containing] A | 1 |
| 23799643 | 10.1021/jm400567s | Cholinesterase | 1 |
| 23799643 | 10.1021/jm400567s | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine