Compound Detail
CHEMBL5082824
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Basic Information
| ChEMBL ID | CHEMBL5082824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUXCCRUQLRWJNF-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
4.34
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Ki 2 meas. best 7.89
Kd 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Albumin CHEMBL3253 | Kd | 4.95 | 4.95 | 11300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5817 | hr | Homo sapiens |
| T1/2 | 0.4167 | 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 | = | 8.2 | nM | 8.09 | Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi... | 35195417 |
| Amine oxidase [flavin-containing] B | Ki | = | 13.0 | nM | 7.89 | Competitive inhibition of human recombinant MAO-B expressed in supersomes using ... | 35195417 |
| Acetylcholinesterase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human recombinant AChE by Ellman's spectrophotometric assay | 35195417 |
| Acetylcholinesterase | Ki | = | 2000.0 | nM | 5.7 | Mixed type inhibition of human AChE by Lineweaver-Burk plot analysis | 35195417 |
| Cytochrome P450 3A4 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent h... | 35195417 |
| Albumin | Kd | = | 11300.0 | nM | 4.95 | 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 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Amine oxidase [flavin-containing] B | 5 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | SH-SY5Y | 4 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | No relevant target | 3 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Acetylcholinesterase | 2 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | HepG2 | 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine