Compound Detail
CHEMBL1794989
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O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCCCC(c3cccc(F)c3)c3cccc(F)c3)c21
Basic Information
| ChEMBL ID | CHEMBL1794989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIDQLUBLWMEMEQ-WLHGVMLRSA-N |
| Parent Compound | CHEMBL54296 |
| Active Moiety | CHEMBL54296 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
6.91
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 63000.0 | nM | 4.2 | In vitro inhibition against acetylcholinesterase in rat striata. | 2754707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754707 | 10.1021/jm00128a024 | Rattus norvegicus | 1 |
| 2754707 | 10.1021/jm00128a024 | Acetylcholinesterase | 1 |
| 2754707 | 10.1021/jm00128a024 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine