Compound Detail
CHEMBL61312
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Basic Information
| ChEMBL ID | CHEMBL61312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPBISETURCOQNT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1179119 |
| Active Moiety | CHEMBL1179119 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
178.3
MW (Da)
2.15
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3000.0 | nM | 5.52 | In vitro inhibitory activity against human recombinant AChE | 11755352 |
| Cavia porcellus | IC50 | = | 13000.0 | nM | 4.89 | In vitro potency in reversing vecuronium-induced block in guinea pig hemidiaphra... | 11755352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755352 | 10.1016/s0960-894x(01)00703-x | Acetylcholinesterase | 1 |
| 11755352 | 10.1016/s0960-894x(01)00703-x | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine