Compound Detail
CHEMBL3216469
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Cl.Cl.Cl.Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
Basic Information
| ChEMBL ID | CHEMBL3216469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVMKCUOLDRDGBM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1200217 |
| Active Moiety | CHEMBL1200217 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
531.1
MW (Da)
7.95
ALogP
5
HBA
3
HBD
70.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.07 | 7.07 | 85.0 | 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 AChE by Ellman's reaction | 20545360 |
| No relevant target | IC50 | = | 4.7 | nM | 8.33 | Antioxidant activity against AAPH-induced peroxyl radicals assessed as trolox eq... | 20545360 |
| Cholinesterase | IC50 | = | 6.5 | nM | 8.19 | Inhibition of horse serum BChE by Ellman's reaction | 20545360 |
| Cholinesterase | IC50 | = | 55.0 | nM | 7.26 | Inhibition of human serum BChE by Ellman's reaction | 20545360 |
| Acetylcholinesterase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of bovine erythrocyte AChE by Ellman's reaction | 20545360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20545360 | 10.1021/jm100329q | Acetylcholinesterase | 3 |
| 20545360 | 10.1021/jm100329q | Cholinesterase | 2 |
| 20545360 | 10.1021/jm100329q | Cholinesterases; ACHE & BCHE | 1 |
| 20545360 | 10.1021/jm100329q | No relevant target | 1 |
| 20545360 | 10.1021/jm100329q | ADMET | 1 |
| 20545360 | 10.1021/jm100329q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine