Compound Detail
CHEMBL1788299
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Basic Information
| ChEMBL ID | CHEMBL1788299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGISQOONVUOMIG-XFULWGLBSA-N |
| Parent Compound | CHEMBL255231 |
| Active Moiety | CHEMBL255231 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
2.35
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 1980.0 | nM | 5.7 | In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; ... | 12431053 |
| Acetylcholinesterase | IC50 | = | 31800.0 | nM | 4.5 | In vitro inhibitory concentration against purified Acetylcholinesterase of human... | 12431053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431053 | 10.1021/jm020120c | ADMET | 6 |
| 12431053 | 10.1021/jm020120c | Acetylcholinesterase | 1 |
| 12431053 | 10.1021/jm020120c | Butyrylcholinesterase | 1 |
| 12431053 | 10.1021/jm020120c | Amine oxidase [flavin-containing] A | 1 |
| 12431053 | 10.1021/jm020120c | Amine oxidase [flavin-containing] B | 1 |
| 12431053 | 10.1021/jm020120c | Cholinesterases; ACHE & BCHE | 1 |
| 12431053 | 10.1021/jm020120c | Monoamine oxidase | 1 |
Data from ChEMBL 36 via Core Engine