Compound Detail
CHEMBL4531344
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)cnc5[nH]4)cn3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4531344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLUMZSYLTYVSAH-RZDIXWSQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
5.06
ALogP
6
HBA
2
HBD
104.2
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.63
Ki 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.63 | 7.63 | 23.6 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 23.6 | nM | 7.63 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 125.0 | nM | 6.9 | Inhibition of mouse DGAT1 | 30952592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 12000.0 | nM | 4.92 | 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