Compound Detail
CHEMBL4469452
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O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5ccccc5[nH]4)cn3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4469452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJCUYZBMZWZJII-UAPYVXQJSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
4.64
ALogP
5
HBA
2
HBD
91.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Ki 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.82 | 7.82 | 15.2 | 1 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 7.38 | 7.38 | 42.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 15.2 | nM | 7.82 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 42.1 | nM | 7.38 | Inhibition of mouse DGAT1 | 30952592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 25700.0 | nM | 4.59 | Inhibition of human ERG | 30952592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30952592 | 10.1016/j.bmcl.2019.03.039 | ADMET | 3 |
| 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