Compound Detail
CHEMBL225577
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 | CHEMBL225577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVUPIHAARRYLRC-UHFFFAOYSA-L |
| Parent Compound | CHEMBL119420 |
| Active Moiety | CHEMBL119420 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
6.39
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Ki 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.4 | 7.31 | 40.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human erythrocyte recombinant AChE by modified Ellman's method | 21397501 |
| Acetylcholinesterase | Ki | = | 40.0 | nM | 7.4 | Inhibition of human erythrocytes recombinant AChE assessed as dissociation const... | 21397501 |
| Acetylcholinesterase | Ki | = | 60.0 | nM | 7.22 | Inhibition of human erythrocytes recombinant AChE assessed as dissociation const... | 21397501 |
| Cholinesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human plasmatic BChE by modified Ellman's method | 21397501 |
| Rattus norvegicus | IC50 | = | 21000.0 | nM | 4.68 | Ability to inhibit after-hyperpolarization (AHP) in cultured rat sympathetic neu... | 7861407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Acetylcholinesterase | 3 |
| 7861407 | 10.1021/jm00004a005 | Rattus norvegicus | 2 |
| 17383187 | 10.1016/j.bmc.2007.03.018 | Cryptococcus neoformans | 1 |
| 17383187 | 10.1016/j.bmc.2007.03.018 | Candida albicans | 1 |
| 17383187 | 10.1016/j.bmc.2007.03.018 | ADMET | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine