Compound Detail
CHEMBL4080020
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Basic Information
| ChEMBL ID | CHEMBL4080020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCJVWMLNNVCCKZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.55
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.5 | 4.5 | 31600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate af... | 28487125 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 28487125 |
| Amine oxidase [flavin-containing] B | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 28487125 |
| Cholinesterase | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 28487125 |
| Acetylcholinesterase | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as ... | 28487125 |
| Unchecked | IC50 | = | 31600.0 | nM | 4.5 | Inhibition of rat serum BuChE using butyrylthiocholine chloride as substrate aft... | 28487125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28487125 | 10.1016/j.bmc.2017.03.070 | Unchecked | 4 |
| 28487125 | 10.1016/j.bmc.2017.03.070 | Acetylcholinesterase | 2 |
| 28487125 | 10.1016/j.bmc.2017.03.070 | Cholinesterase | 1 |
| 28487125 | 10.1016/j.bmc.2017.03.070 | Amine oxidase [flavin-containing] A | 1 |
| 28487125 | 10.1016/j.bmc.2017.03.070 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine