Compound Detail
CHEMBL2334100
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Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
Basic Information
| ChEMBL ID | CHEMBL2334100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXPRNVBVWZYUBT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
7.05
ALogP
6
HBA
2
HBD
104.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Diacylglycerol O-acyltransferase 2 CHEMBL5853 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 129.18 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol ... | 23317570 |
| Sterol O-acyltransferase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human ACAT1 | 23317570 |
| Diacylglycerol O-acyltransferase 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human DGAT2 | 23317570 |
| Sterol O-acyltransferase 2 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human ACAT2 | 23317570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Cytochrome P450 2C9 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Cytochrome P450 3A4 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Cytochrome P450 2D6 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Sterol O-acyltransferase 1 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Sterol O-acyltransferase 2 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Diacylglycerol O-acyltransferase 2 | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Rattus norvegicus | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Mus musculus | 1 |
| 23317570 | 10.1016/j.bmcl.2012.12.040 | Diacylglycerol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine