Compound Detail
CHEMBL3133093
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Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)c(F)c2)nc1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3133093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAPDIPJFHJVLDC-JTQLQIEISA-N |
4
Targets
7
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
4.51
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 7 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 9.3 | 9.0 | 0.5 | 2 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.4 | 8.2 | 4.0 | 3 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6129 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 140.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 700.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 37.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.007 | - | Homo sapiens |
| Fu | 0.014 | - | Canis lupus familiaris |
| Fu | 0.003 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 0.5012 | nM | 9.3 | Inhibition triglyceride synthesis in rat by oral lipid tolerance test | - |
| Rattus norvegicus | IC50 | = | 1.995 | nM | 8.7 | Inhibition of triglyceride synthesis in rat | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 3.981 | nM | 8.4 | Inhibition of DGAT1-mediated triglyceride synthesis in human HuTu80 cells | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 3.981 | nM | 8.4 | Inhibition of DGAT1 in rat liver microsomes | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as... | - |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of DGAT1 (unknown origin) | 29655612 |
| Sterol O-acyltransferase 1 | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of human ACAT1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20190A | Rattus norvegicus | 19 |
| - | 10.1039/C2MD20190A | Canis familiaris | 4 |
| - | 10.1039/C2MD20190A | Diacylglycerol O-acyltransferase 1 | 3 |
| - | 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 |
| 29655612 | 10.1016/j.bmc.2018.04.004 | No relevant target | 1 |
| 29655612 | 10.1016/j.bmc.2018.04.004 | Diacylglycerol O-acyltransferase 1 | 1 |
| 29655612 | 10.1016/j.bmc.2018.04.004 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine