Compound Detail
CHEMBL3233872
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O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3233872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYMQACLXNAFBRM-MEMLXQNLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
7.14
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.43 | 7.43 | 37.0 | 2 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 5.52 | 5.52 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human DGAT1 | 24618302 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... | 24900877 |
| Sterol O-acyltransferase 2 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human ACAT2 | 24618302 |
| Sterol O-acyltransferase 2 | IC50 | = | 3000.0 | nM | 5.52 | 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 | Hepatocyte | 2 |
| 24900877 | 10.1021/ml400527n | Unchecked | 2 |
| 24618302 | 10.1016/j.bmcl.2014.02.028 | Diacylglycerol O-acyltransferase 1 | 1 |
| 24618302 | 10.1016/j.bmcl.2014.02.028 | Diacylglycerol O-acyltransferase 2 | 1 |
| 24618302 | 10.1016/j.bmcl.2014.02.028 | Sterol O-acyltransferase 2 | 1 |
| 24618302 | 10.1016/j.bmcl.2014.02.028 | Mus musculus | 1 |
| 24618302 | 10.1016/j.bmcl.2014.02.028 | Plasma | 1 |
| 24900877 | 10.1021/ml400527n | Mus musculus | 1 |
| 24900877 | 10.1021/ml400527n | Cytochrome P450 1A1 | 1 |
| 24900877 | 10.1021/ml400527n | No relevant target | 1 |
| 24900877 | 10.1021/ml400527n | Plasma | 1 |
| 24900877 | 10.1021/ml400527n | Caco-2 | 1 |
| 24900877 | 10.1021/ml400527n | Diacylglycerol O-acyltransferase 1 | 1 |
| 24900877 | 10.1021/ml400527n | Diacylglycerol O-acyltransferase 2 | 1 |
| 24900877 | 10.1021/ml400527n | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine