Compound Detail
CHEMBL2022928
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Basic Information
| ChEMBL ID | CHEMBL2022928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCBXXDBYXVOGJF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2027991 |
| Active Moiety | CHEMBL2027991 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
4.20
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.51
Ki 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 31.0 | nM | 7.51 | Inhibition of mitochondrial MAO-B in rat liver homogenates using [14C]-phenyleth... | 22503231 |
| Amine oxidase [flavin-containing] A | IC50 | = | 150.0 | nM | 6.82 | Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydrox... | 22503231 |
| Butyrylcholinesterase | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate aft... | 22503231 |
| Butyrylcholinesterase | Ki | = | 7100.0 | nM | 5.15 | Competitive inhibition of equine serum BChE using acetylthiocholine as substrate... | 22503231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Butyrylcholinesterase | 2 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Unchecked | 2 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Acetylcholinesterase | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Amine oxidase [flavin-containing] A | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Amine oxidase [flavin-containing] B | 1 |
| - | 10.6019/CHEMBL4513135 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513135 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513135 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513135 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513135 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513135 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513135 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513135 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine