Compound Detail
CHEMBL2334082
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O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cn3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL2334082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBDSYHYBFFEKPK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
6.12
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5864.21 | 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 | = | 29.0 | nM | 7.54 | Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol ... | 23317570 |
| Sterol O-acyltransferase 1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human ACAT1 | 23317570 |
| Cytochrome P450 3A4 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP3A4 (unknown origin) | 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 | 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