Compound Detail
CHEMBL4531443
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O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4531443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBWITEUFTUYLBH-IYARVYRRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.0
MW (Da)
7.30
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 6.31 | 6.31 | 485.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of mouse DGAT1 | 30952592 |
| Sterol O-acyltransferase 1 | IC50 | = | 485.0 | nM | 6.31 | Inhibition of human ACAT1 | 30952592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Diacylglycerol O-acyltransferase 1 | 2 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Sterol O-acyltransferase 1 | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine