Compound Detail
CHEMBL4483357
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O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4483357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHGARPFLDTVCMI-GLRZTSSQSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
5.24
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Ki 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of mouse DGAT1 | 30952592 |
| Adenosine receptor A2a | IC50 | = | 420.0 | nM | 6.38 | Activity against human A2AR assessed as inhibition of cAMP accumulation by cAMP ... | 30952592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 8200.0 | nM | 5.09 | 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