Compound Detail
CHEMBL175949
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CC(=O)N(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL175949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMLGPNPGGGQPET-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
566.8
MW (Da)
7.76
ALogP
5
HBA
1
HBD
58.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 8.29 | 8.29 | 5.2 | 1 |
| Acetylcholinesterase CHEMBL4768 | Ki | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | Ki | = | 0.11 | nM | 9.96 | Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) | 15771436 |
| Cholinesterase | Ki | = | 0.74 | nM | 9.13 | Inhibition of human recombinant BuChE | 18479118 |
| Acetylcholinesterase | Ki | = | 5.15 | nM | 8.29 | Inhibition of human recombinant AChE | 18479118 |
| Acetylcholinesterase | Ki | = | 47.0 | nM | 7.33 | Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase | 15771436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771436 | 10.1021/jm049510k | Acetylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Butyrylcholinesterase | 1 |
| 15771436 | 10.1021/jm049510k | Unchecked | 1 |
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Cholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine