Compound Detail
CHEMBL273051
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Basic Information
| ChEMBL ID | CHEMBL273051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMBLKJNXJLBMMG-SGEDCAFJSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
2.94
ALogP
6
HBA
2
HBD
104.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.82 | 7.82 | 15.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.45 | 7.45 | 35.5 | 1 |
| Artery CHEMBL613433 | EC50 | 4.65 | 4.65 | 22540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 15.3 | nM | 7.82 | Inhibition of BuChE by Ellman's assay | 18232655 |
| Acetylcholinesterase | IC50 | = | 35.5 | nM | 7.45 | Inhibition of AChE by Ellman's assay | 18232655 |
| Artery | EC50 | = | 22540.0 | nM | 4.65 | Vasorelaxation activity in PGF2-alpha-precontracted pig pulmonary artery | 18232655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18232655 | 10.1021/jm701491k | Acetylcholinesterase | 1 |
| 18232655 | 10.1021/jm701491k | Cholinesterase | 1 |
| 18232655 | 10.1021/jm701491k | Unchecked | 1 |
| 18232655 | 10.1021/jm701491k | Artery | 1 |
Data from ChEMBL 36 via Core Engine