Compound Detail
CHEMBL4094097
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Basic Information
| ChEMBL ID | CHEMBL4094097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHSBTXLSUVNJQ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.61
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 870.0 | nM | 6.06 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 28487125 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 28487125 |
| Acetylcholinesterase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate af... | 28487125 |
| Acetylcholinesterase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as ... | 28487125 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 28487125 |
| Unchecked | IC50 | = | 8500.0 | nM | 5.07 | 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