Compound Detail
CHEMBL3342770
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O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3342770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFEXMHIYYSEWRO-RHNCMZPLSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.39
ALogP
5
HBA
2
HBD
91.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.24
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.24 | 8.24 | 5.8 | 2 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 5.8 | nM | 8.24 | Inhibition of human DGAT1 | 25349648 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 5.8 | nM | 8.24 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of mouse DGAT1 | 25349648 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 11000.0 | nM | 4.96 | Displacement of radiolabeled MK499 from human ERG | 25349648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25349648 | 10.1021/ml5003426 | Sterol O-acyltransferase 1 | 2 |
| 25349648 | 10.1021/ml5003426 | Diacylglycerol O-acyltransferase 1 | 2 |
| 25349648 | 10.1021/ml5003426 | Mus musculus | 1 |
| 25349648 | 10.1021/ml5003426 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25349648 | 10.1021/ml5003426 | Unchecked | 1 |
| 25349648 | 10.1021/ml5003426 | Adenosine receptor A2a | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Sterol O-acyltransferase 1 | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Adenosine receptor A2a | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Diacylglycerol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine