Compound Detail
CHEMBL4850804
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
O=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4850804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMDNJVWLAXFRON-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5028157 |
| Active Moiety | CHEMBL5028157 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
7.35
ALogP
3
HBA
0
HBD
29.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 CHEMBL3137276 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant equine BChE by Ellman's method | 34391122 |
| Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human GluN1-1a/NR2B receptor expressed in transgenic mouse fibrobl... | 34391122 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibrobl... | 34391122 |
| Acetylcholinesterase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's metho... | 34391122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391122 | 10.1016/j.bmc.2021.116355 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Acetylcholinesterase | 1 |
| 34391122 | 10.1016/j.bmc.2021.116355 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine