Compound Detail
CHEMBL4464759
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Basic Information
| ChEMBL ID | CHEMBL4464759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEMVOQOAOQXSRB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
16
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
2.88
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.32
Kd 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.32 | 6.32 | 480.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.05 | 6.05 | 890.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Albumin CHEMBL3253 | Kd | 4.5 | 4.5 | 31700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 0.7867 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 480.0 | nM | 6.32 | Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... | 30366255 |
| Amine oxidase [flavin-containing] B | IC50 | = | 480.0 | nM | 6.32 | Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi... | 35195417 |
| Acetylcholinesterase | IC50 | = | 890.0 | nM | 6.05 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 30366255 |
| Acetylcholinesterase | IC50 | = | 890.0 | nM | 6.05 | Inhibition of human recombinant AChE by Ellman's spectrophotometric assay | 35195417 |
| Acetylcholinesterase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by E... | 30366255 |
| Albumin | Kd | = | 31700.0 | nM | 4.5 | Binding affinity to human serum albumin assessed as dissociation rate constant b... | 35195417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195417 | 10.1021/acs.jmedchem.1c01784 | ADMET | 9 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | ADMET | 3 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | No relevant target | 3 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Acetylcholinesterase | 2 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Cholinesterase | 2 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | SH-SY5Y | 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 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Amine oxidase [flavin-containing] B | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Acetylcholinesterase | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Cytochrome P450 3A4 | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Albumin | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Amine oxidase [flavin-containing] A | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Cholinesterase | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | SH-SY5Y | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine