Compound Detail
CHEMBL5203276
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O=C(O)CC1CCC2(CC1)CCN(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn1)CC2
Basic Information
| ChEMBL ID | CHEMBL5203276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOFGTUXJGBWWCZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
4.99
ALogP
8
HBA
3
HBD
133.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 8.0 | 7.82 | 10.0 | 2 |
| Acetyl-CoA acetyltransferase, mitochondrial CHEMBL2616 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 842.46 | ng.hr.mL-1 | Mus musculus |
| AUC | 15796.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 60.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 3.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1000.0 | nM | Mus musculus |
| Cmax | 9200.0 | nM | Rattus norvegicus |
| F | 41.0 | % | Mus musculus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 5.7 | hr | Mus musculus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human DGAT1 in serum starved HEK293 cells assessed as inhibition o... | 35189320 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as... | 35189320 |
| Acetyl-CoA acetyltransferase, mitochondrial | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human ACAT1 in HepG2 cells assessed as inhibition of triglyceride ... | 35189320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35189320 | 10.1016/j.bmcl.2022.128632 | ADMET | 34 |
| 35189320 | 10.1016/j.bmcl.2022.128632 | Diacylglycerol O-acyltransferase 1 | 2 |
| 35189320 | 10.1016/j.bmcl.2022.128632 | Unchecked | 2 |
| 35189320 | 10.1016/j.bmcl.2022.128632 | Diacylglycerol O-acyltransferase 2 | 1 |
| 35189320 | 10.1016/j.bmcl.2022.128632 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 1 |
| 35189320 | 10.1016/j.bmcl.2022.128632 | Acetyl-CoA acetyltransferase, mitochondrial | 1 |
| 35189320 | 10.1016/j.bmcl.2022.128632 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine