Compound Detail
CHEMBL1087459
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Basic Information
| ChEMBL ID | CHEMBL1087459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JADBPNYNHZGHDV-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
7.00
ALogP
4
HBA
0
HBD
16.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.76 | 7.6333 | 17.3 | 3 |
| Cholinesterase CHEMBL5763 | IC50 | 7.63 | 7.49 | 23.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 17.3 | nM | 7.76 | Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellm... | 26278660 |
| Cholinesterase | IC50 | = | 23.6 | nM | 7.63 | Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by ... | 26278660 |
| Acetylcholinesterase | IC50 | = | 26.98 | nM | 7.57 | Inhibition of electric eel AChE by modified Ellman's method | 20361801 |
| Acetylcholinesterase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of electric eel AChE by modified Ellman's method | 20361801 |
| Cholinesterase | IC50 | = | 37.67 | nM | 7.42 | Inhibition of equine serum BChE by modified Ellman's method | 20361801 |
| Cholinesterase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of equine serum BChE by modified Ellman's method | 20361801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20361801 | 10.1021/jm1000024 | Cholinesterase | 2 |
| 20361801 | 10.1021/jm1000024 | Acetylcholinesterase | 2 |
| 20361801 | 10.1021/jm1000024 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 20361801 | 10.1021/jm1000024 | Glutamate NMDA receptor; GRIN1/GRIN2A | 2 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2A | 2 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 20361801 | 10.1021/jm1000024 | Unchecked | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Cholinesterase | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Acetylcholinesterase | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Amine oxidase [flavin-containing] A | 1 |
| 26278660 | 10.1021/acs.jmedchem.5b00958 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine