Compound Detail
CHEMBL3261985
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O=C(/C=N\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3261985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDGKIEPLVMGNTJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3306780 |
| Active Moiety | CHEMBL3306780 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
0.15
ALogP
6
HBA
4
HBD
131.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.24
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Kd | 4.24 | 4.145 | 57960.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Kd | = | 57960.0 | nM | 4.24 | Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acet... | 24721830 |
| Acetylcholinesterase | Kd | = | 88860.0 | nM | 4.05 | Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylc... | 24721830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24721830 | 10.1016/j.bmc.2014.03.023 | Acetylcholinesterase | 7 |
| 24721830 | 10.1016/j.bmc.2014.03.023 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine