Compound Detail
CHEMBL4290236
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Basic Information
| ChEMBL ID | CHEMBL4290236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZZOSPOHDDQAFO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
3.82
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Ki 2 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.48 | 5.48 | 3312.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.1 | 5.1 | 7883.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 0.328 | nM | 9.48 | Inhibition of human CE1 using o-NPA as substrate | 30351923 |
| Unchecked | Ki | = | 1.4 | nM | 8.85 | Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as s... | 30351923 |
| Acetylcholinesterase | IC50 | = | 3312.0 | nM | 5.48 | Inhibition of human AChE using acetylthiocholine as substrate | 30351923 |
| Cholinesterase | IC50 | = | 7883.0 | nM | 5.1 | Inhibition of human BuChE using butyrylhiocholine as substrate | 30351923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30351923 | 10.1021/acs.jnatprod.8b00378 | Liver carboxylesterase 1 | 6 |
| 30351923 | 10.1021/acs.jnatprod.8b00378 | Unchecked | 2 |
| 30351923 | 10.1021/acs.jnatprod.8b00378 | Acetylcholinesterase | 2 |
| 30351923 | 10.1021/acs.jnatprod.8b00378 | Cholinesterase | 2 |
| 35358772 | 10.1016/j.ejmech.2022.114294 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 35358772 | 10.1016/j.ejmech.2022.114294 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine