Compound Detail
CHEMBL2408632
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O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL2408632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVNAVTDFGHCMQE-UJKQEGAGSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
10
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 5 meas. best 8.82
Ki 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.82 | 7.65 | 1.5 | 3 |
| Diacylglycerol O-acyltransferase 1 CHEMBL1075284 | IC50 | 8.55 | 8.49 | 2.8 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.27 | 5.27 | 5390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of human DGAT1 | 24900745 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of mouse DGAT1 | 30952592 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of mouse DGAT1 | 24900745 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 3528.0 | nM | 5.45 | Inhibition of human ACAT1 | 24900745 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5390.0 | nM | 5.27 | Inhibition of human ERG | 30952592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900745 | 10.1021/ml400168h | Rattus norvegicus | 5 |
| 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