Compound Detail
CHEMBL3133091
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Basic Information
| ChEMBL ID | CHEMBL3133091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBPKLRDXEWMGAS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
430.3
MW (Da)
4.46
ALogP
4
HBA
2
HBD
106.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1000.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 560.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 24.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.003 | - | Homo sapiens |
| Fu | 0.009 | - | Canis lupus familiaris |
| Fu | 0.002 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as... | - |
| Sterol O-acyltransferase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human ACAT1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20190A | Canis familiaris | 4 |
| - | 10.1039/C2MD20190A | Rattus norvegicus | 4 |
| - | 10.1039/C2MD20190A | Plasma | 3 |
| - | 10.1039/C2MD20190A | No relevant target | 2 |
| - | 10.1039/C2MD20190A | MDCK | 1 |
| - | 10.1039/C2MD20190A | Unchecked | 1 |
| - | 10.1039/C2MD20190A | Sterol O-acyltransferase 1 | 1 |
| - | 10.1039/C2MD20190A | Diacylglycerol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine