Compound Detail
CHEMBL4578377
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Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO[N+](=O)[O-])c4)CC3)cc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL4578377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOEFPFRIFYUXTJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.68
ALogP
8
HBA
0
HBD
104.3
PSA (Ų)
0.16
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 458.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 480.0 | nM | 6.32 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 30366255 |
| Amine oxidase [flavin-containing] B | IC50 | = | 550.0 | nM | 6.26 | Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... | 30366255 |
| Cholinesterase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by ... | 30366255 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of recombinant human MAO-A expressed in baculovirus infected insect c... | 30366255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30366255 | 10.1016/j.ejmech.2018.10.016 | No relevant target | 7 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | ADMET | 2 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Amine oxidase [flavin-containing] A | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Amine oxidase [flavin-containing] B | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Acetylcholinesterase | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine