Compound Detail
CHEMBL2396913
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Basic Information
| ChEMBL ID | CHEMBL2396913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMKDWQFQVLRLOF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
215.3
MW (Da)
2.94
ALogP
2
HBA
1
HBD
31.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| Short transient receptor potential channel 5 CHEMBL4523481 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Short transient receptor potential channel 4 CHEMBL1741219 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.05 | 4.05 | 88920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated... | 23719283 |
| Short transient receptor potential channel 5 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of mouse TRPC5 expressed in HEK293 cells co-expressing mu-opioid rece... | 30943030 |
| Short transient receptor potential channel 4 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of mouse TRPC4 beta expressed in HEK293 cells co-expressing mu-opioid... | 30943030 |
| Acetylcholinesterase | IC50 | = | 88920.0 | nM | 4.05 | Inhibition of human AchE using acetylthiocholine iodide as substrate incubated f... | 23719283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23719283 | 10.1016/j.bmc.2013.05.001 | HepG2 | 1 |
| 23719283 | 10.1016/j.bmc.2013.05.001 | PC-12 | 1 |
| 23719283 | 10.1016/j.bmc.2013.05.001 | Unchecked | 1 |
| 23719283 | 10.1016/j.bmc.2013.05.001 | Cholinesterase | 1 |
| 23719283 | 10.1016/j.bmc.2013.05.001 | Acetylcholinesterase | 1 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 4 | 1 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 5 | 1 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 6 | 1 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 3 | 1 |
Data from ChEMBL 36 via Core Engine