Compound Detail
CHEMBL4458847
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O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4458847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOSAIVRHKRLIFT-UJKQEGAGSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
5.38
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Ki 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 6.22 | 6.22 | 606.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of mouse DGAT1 | 30952592 |
| Sterol O-acyltransferase 1 | IC50 | = | 606.0 | nM | 6.22 | Inhibition of human ACAT1 | 30952592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3800.0 | nM | 5.42 | Inhibition of human ERG | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Adenosine receptor A2a | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine