Compound Detail
CHEMBL5081574
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Basic Information
| ChEMBL ID | CHEMBL5081574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQNJDDJLRMICLQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
4.55
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.648 | hr | Homo sapiens |
| T1/2 | 0.1983 | 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 | = | 530.0 | nM | 6.28 | Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi... | 35195417 |
| Cytochrome P450 3A4 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent h... | 35195417 |
| Acetylcholinesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant AChE by Ellman's spectrophotometric assay | 35195417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195417 | 10.1021/acs.jmedchem.1c01784 | ADMET | 9 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | No relevant target | 3 |
| 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 | Amine oxidase [flavin-containing] A | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine