Compound Detail
CHEMBL2408633
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@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL2408633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVNAVTDFGHCMQE-PPUGGXLSSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
5.36
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Ki 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.7 | 7.72 | 2.0 | 3 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 8.38 | 8.29 | 4.2 | 2 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.71 | 5.71 | 1967.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.45 | 5.45 | 3520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human DGAT1 | 24900745 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of mouse DGAT1 | 24900745 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of mouse DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 1344.0 | nM | 5.87 | Inhibition of human ACAT1 | 24900745 |
| Sterol O-acyltransferase 1 | IC50 | = | 1967.0 | nM | 5.71 | Inhibition of human ACAT1 | 30952592 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3520.0 | nM | 5.45 | Inhibition of human ERG | 30952592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900745 | 10.1021/ml400168h | Diacylglycerol O-acyltransferase 1 | 3 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Diacylglycerol O-acyltransferase 1 | 2 |
| 24900745 | 10.1021/ml400168h | Mus musculus | 1 |
| 24900745 | 10.1021/ml400168h | Unchecked | 1 |
| 24900745 | 10.1021/ml400168h | No relevant target | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | Sterol O-acyltransferase 1 | 1 |
| 30952592 | 10.1016/j.bmcl.2019.03.039 | No relevant target | 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 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine