Compound Detail
CHEMBL3581716
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Basic Information
| ChEMBL ID | CHEMBL3581716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVSKYVJHKGLQMZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
4.33
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9.2 | ng.hr.mL-1 | Mus musculus |
| CL | 82.95 | mL.min-1.kg-1 | Mus musculus |
| CL | 220.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 101.0 | mL.min-1.g-1 | Homo sapiens |
| F | 4.6 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells... | 25897973 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human ... | 26100443 |
| Sterol O-acyltransferase 1 | IC50 | = | 35000.0 | nM | 4.46 | In vitro inhibition of full length human ACAT1 transfected in Sf-21 cells using ... | 25897973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Mus musculus | 3 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Liver microsome | 2 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Sterol O-acyltransferase 1 | 1 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Diacylglycerol O-acyltransferase 2 | 1 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Diacylglycerol O-acyltransferase 1 | 1 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase | 1 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | No relevant target | 1 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 1 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | Cytochrome P450 3A4 | 1 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | No relevant target | 1 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | 2-acylglycerol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine