Compound Detail
CHEMBL3133005
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O=C(O)C[C@H]1CC[C@@H](Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3133005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCEBLEVIKCWQMU-JNSHFYNHSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
14
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
4.15
ALogP
8
HBA
3
HBD
139.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6129 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.4 | 8.275 | 4.0 | 2 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Diacylglycerol O-acyltransferase 2 CHEMBL5853 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 230.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.g-1 | Homo sapiens |
| F | 35.0 | % | Canis lupus familiaris |
| F | 82.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 0.2 | nM | 9.7 | Reduction in circulating plasma triglyceride levels in rat by oral lipid toleran... | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of DGAT1 in rat microsomes | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of DGAT1 in human HuTu80 cells assessed as reduction in triglyceride ... | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human DGAT1 | - |
| Sterol O-acyltransferase 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human ACAT1 | - |
| Diacylglycerol O-acyltransferase 2 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human DGAT2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20187A | Rattus norvegicus | 5 |
| - | 10.1039/C2MD20187A | Diacylglycerol O-acyltransferase 1 | 3 |
| - | 10.1039/C2MD20187A | Canis familiaris | 3 |
| - | 10.1039/C2MD20187A | No relevant target | 2 |
| - | 10.1039/C2MD20187A | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C2MD20187A | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C2MD20187A | Cytochrome P450 2C19 | 1 |
| - | 10.1039/C2MD20187A | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C2MD20187A | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C2MD20187A | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C2MD20187A | Diacylglycerol O-acyltransferase 2 | 1 |
| - | 10.1039/C2MD20187A | Hepatocyte | 1 |
| - | 10.1039/C2MD20187A | MDCK | 1 |
| - | 10.1039/C2MD20187A | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine