Compound Detail
CHEMBL2272315
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Basic Information
| ChEMBL ID | CHEMBL2272315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSENVQMNWOFZIZ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
347.2
MW (Da)
5.15
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.8
Kd 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Fatty acid hydroperoxide lyase, chloroplastic CHEMBL4105968 | Kd | 4.87 | 4.87 | 13500.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| Fatty acid hydroperoxide lyase, chloroplastic CHEMBL4105968 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.13 | 4.13 | 73700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mi... | 29475581 |
| Fatty acid hydroperoxide lyase, chloroplastic | Kd | = | 13500.0 | nM | 4.87 | Binding affinity to recombinant Solanum lycopersicum (tomato) fatty acid 13-hydr... | - |
| Cholinesterase | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 29475581 |
| Fatty acid hydroperoxide lyase, chloroplastic | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of recombinant Solanum lycopersicum (tomato) fatty acid 13-hydroperox... | - |
| Acetylcholinesterase | IC50 | = | 73700.0 | nM | 4.13 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 29475581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1584/jpestics.G10-66 | Fatty acid hydroperoxide lyase, chloroplastic | 2 |
| 29475581 | 10.1016/j.bmc.2018.02.014 | Acetylcholinesterase | 1 |
| 29475581 | 10.1016/j.bmc.2018.02.014 | Cholinesterase | 1 |
| 29475581 | 10.1016/j.bmc.2018.02.014 | Unchecked | 1 |
| 29475581 | 10.1016/j.bmc.2018.02.014 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine