Compound Detail
CHEMBL5090153
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5090153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLJQCJJMXAPXRX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
4.64
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.615 | 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 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi... | 35195417 |
| Acetylcholinesterase | IC50 | = | 330.0 | nM | 6.48 | Inhibition of human recombinant AChE by Ellman's spectrophotometric assay | 35195417 |
| Cholinesterase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of horse serum BChE by Ellman's spectrophotometric assay | 35195417 |
| Cytochrome P450 3A4 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent h... | 35195417 |
| SH-SY5Y | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... | 35195417 |
| HepG2 | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 35195417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195417 | 10.1021/acs.jmedchem.1c01784 | No relevant target | 3 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Amine oxidase [flavin-containing] B | 2 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | ADMET | 2 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Acetylcholinesterase | 1 |
| 35195417 | 10.1021/acs.jmedchem.1c01784 | Cholinesterase | 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 | Unchecked | 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