Compound Detail
CHEMBL1766811
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(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1766811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MARFUFVBECBSBC-HZCBDIJESA-N |
3
Targets
5
Activities
2
Assay Types
19
PK Parameters
18
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
6.21
ALogP
5
HBA
2
HBD
112.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
EC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | IC50 | 7.24 | 7.09 | 57.0 | 2 |
| Diacylglycerol O-acyltransferase 1 CHEMBL6009 | EC50 | 6.31 | 6.31 | 493.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 4.17 | 4.17 | 68400.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 4.17 | 4.17 | 68400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 322837.94 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 44370.28 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 1.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.38 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.77 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.14 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 15100.0 | nM | Rattus norvegicus |
| Cmax | 4800.0 | nM | Rattus norvegicus |
| Cmax | 2000.0 | nM | Rattus norvegicus |
| Cmax | 4700.0 | nM | Canis lupus familiaris |
| Cmax | 34800.0 | nM | Rattus norvegicus |
| F | 33.0 | % | Canis lupus familiaris |
| F | 73.0 | % | Rattus norvegicus |
| T1/2 | 5.3 | hr | Canis lupus familiaris |
| T1/2 | 8.6 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Canis lupus familiaris |
| Tmax | 12.0 | hr | Rattus norvegicus |
| Vd | 0.38 | L.kg-1 | Canis lupus familiaris |
| Vd | 0.27 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1... | 21413799 |
| Diacylglycerol O-acyltransferase 1 | IC50 | = | 114.0 | nM | 6.94 | Inhibition of human DGAT1 using 1,2-diacylglycerol/[14C]-oleoyl CoA as substrate... | 24735646 |
| Diacylglycerol O-acyltransferase 1 | EC50 | = | 493.0 | nM | 6.31 | Inhibition of human DGAT1 expressed in CHO-K1 cells after 1 hr using palmitoyl-1... | 21413799 |
| Sterol O-acyltransferase 1 | IC50 | = | 68400.0 | nM | 4.17 | Inhibition of human ACAT1 expressed in human HepG2 cells after incubated with co... | 21413799 |
| Sterol O-acyltransferase 2 | IC50 | = | 68400.0 | nM | 4.17 | Inhibition of human ACAT2 expressed in human HepG2 cells after incubated with co... | 21413799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21413799 | 10.1021/jm101580m | Rattus norvegicus | 25 |
| 21413799 | 10.1021/jm101580m | Canis familiaris | 7 |
| 21413799 | 10.1021/jm101580m | No relevant target | 3 |
| 24735646 | 10.1016/j.ejmech.2014.03.077 | Diacylglycerol O-acyltransferase 1 | 2 |
| 21413799 | 10.1021/jm101580m | Diacylglycerol O-acyltransferase 1 | 2 |
| 21413799 | 10.1021/jm101580m | Hepatocyte | 2 |
| 24735646 | 10.1016/j.ejmech.2014.03.077 | Mus musculus | 1 |
| 21413799 | 10.1021/jm101580m | Sterol O-acyltransferase 2 | 1 |
| 21413799 | 10.1021/jm101580m | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21413799 | 10.1021/jm101580m | Diacylglycerol O-acyltransferase 2 | 1 |
| 21413799 | 10.1021/jm101580m | Sterol O-acyltransferase 1 | 1 |
| 21413799 | 10.1021/jm101580m | Caco-2 | 1 |
| 21413799 | 10.1021/jm101580m | Serum | 1 |
| 21413799 | 10.1021/jm101580m | Cytochrome P450 2C9 | 1 |
| 21413799 | 10.1021/jm101580m | Cytochrome P450 2C19 | 1 |
| 21413799 | 10.1021/jm101580m | Cytochrome P450 2D6 | 1 |
| 21413799 | 10.1021/jm101580m | Cytochrome P450 3A4 | 1 |
| 21413799 | 10.1021/jm101580m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine