Compound Detail
CHEMBL3287864
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CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
Basic Information
| ChEMBL ID | CHEMBL3287864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJUONLYAPKDMEZ-JTKSQVOZSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
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 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 38283.4 | 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 | = | 33.0 | nM | 7.48 | Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Sterol O-acyltransferase 2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA b... | 24900877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900877 | 10.1021/ml400527n | Diacylglycerol O-acyltransferase 1 | 2 |
| 24900877 | 10.1021/ml400527n | Mus musculus | 2 |
| 24900877 | 10.1021/ml400527n | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine