Compound Detail
CHEMBL3215573
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Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL3215573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJPNTWAXBVCQFH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195130 |
| Active Moiety | CHEMBL1195130 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
647.3
MW (Da)
9.03
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.96 | 7.96 | 11.1 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.51 | 7.51 | 30.8 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11.1 | nM | 7.96 | Inhibition of AChE in human erythrocytes by Ellman's method | 19663388 |
| Acetylcholinesterase | IC50 | = | 30.8 | nM | 7.51 | Inhibition of bovine AChE by Ellman's method | 19663388 |
| Cholinesterase | IC50 | = | 218.0 | nM | 6.66 | Inhibition of human serum BChE by Ellman's method | 19663388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19663388 | 10.1021/jm900859q | Acetylcholinesterase | 3 |
| 19663388 | 10.1021/jm900859q | ADMET | 2 |
| 19663388 | 10.1021/jm900859q | Cholinesterase | 1 |
| 19663388 | 10.1021/jm900859q | Cholinesterases; ACHE & BCHE | 1 |
| 19663388 | 10.1021/jm900859q | Amyloid-beta precursor protein | 1 |
| 19663388 | 10.1021/jm900859q | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine