Compound Detail
CHEMBL4466019
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Basic Information
| ChEMBL ID | CHEMBL4466019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFXKQHXOACNCJP-VAWYXSNFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.74
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.89 | 5.89 | 1300.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of MAO-B (unknown origin) | 31581002 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31229875 |
| Cholinesterase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of BuChE (unknown origin) | 31581002 |
| Cholinesterase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate ... | 31229875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31229875 | 10.1016/j.ejmech.2019.06.026 | No relevant target | 7 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Cholinesterase | 5 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Unchecked | 4 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Mus musculus | 4 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | PC-12 | 2 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | ADMET | 2 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Amine oxidase [flavin-containing] B | 1 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Amyloid-beta precursor protein | 1 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Cholinesterase | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Acetylcholinesterase | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amine oxidase [flavin-containing] B | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amine oxidase [flavin-containing] A | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine