Compound Detail
CHEMBL327135
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CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
Basic Information
| ChEMBL ID | CHEMBL327135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCSLDZZBWHBLFA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
5.20
ALogP
11
HBA
1
HBD
167.1
PSA (Ų)
0.18
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 270.0 | nM | 6.57 | In vitro inhibition of human acetylcholinesterase. | 1507203 |
| Cholinesterase | IC50 | = | 1100.0 | nM | 5.96 | In vitro inhibition of human butryl cholinesterase. | 1507203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1507203 | 10.1021/jm00095a008 | Acetylcholinesterase | 1 |
| 1507203 | 10.1021/jm00095a008 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine