Compound Detail
CHEMBL2159663
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Basic Information
| ChEMBL ID | CHEMBL2159663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYEXFHTYNCDTEO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2221130 |
| Active Moiety | CHEMBL2221130 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.68
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.09
IC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 7.03 | 7.03 | 93.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 81.0 | nM | 7.09 | Inhibition of human recombinant AChE using acetylthiocholine as substrate | 23041347 |
| Cholinesterase | Ki | = | 93.0 | nM | 7.03 | Inhibition of human recombinant BChE using acetylthiocholine as substrate | 23041347 |
| Beta-secretase 1 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of beta-secretase using rhodamine-EVNLDAEFK-quencher as substrate aft... | 23041347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23041347 | 10.1016/j.bmc.2012.09.016 | Cholinesterases; ACHE & BCHE | 2 |
| 23041347 | 10.1016/j.bmc.2012.09.016 | Beta-secretase 1 | 1 |
| 23041347 | 10.1016/j.bmc.2012.09.016 | Unchecked | 1 |
| 23041347 | 10.1016/j.bmc.2012.09.016 | Cholinesterase | 1 |
| 23041347 | 10.1016/j.bmc.2012.09.016 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine