Compound Detail
CHEMBL3287865
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C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
Basic Information
| ChEMBL ID | CHEMBL3287865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJUONLYAPKDMEZ-YPAWHYETSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
6.92
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Diacylglycerol O-acyltransferase 2 CHEMBL5853 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16476.4 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Sterol O-acyltransferase 2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA b... | 24900877 |
| Diacylglycerol O-acyltransferase 2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Sterol O-acyltransferase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human ACAT1 expressed in Sf9 insect cells using [14C]-oleoyl-CoA b... | 24900877 |
| Cytochrome P450 2C9 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of CYP2C9 (unknown origin) | 24900877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900877 | 10.1021/ml400527n | Diacylglycerol O-acyltransferase 1 | 2 |
| 24900877 | 10.1021/ml400527n | Sterol O-acyltransferase 2 | 1 |
| 24900877 | 10.1021/ml400527n | Diacylglycerol O-acyltransferase 2 | 1 |
| 24900877 | 10.1021/ml400527n | Sterol O-acyltransferase 1 | 1 |
| 24900877 | 10.1021/ml400527n | Cytochrome P450 2C9 | 1 |
| 24900877 | 10.1021/ml400527n | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine