Compound Detail
CHEMBL3734797
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Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
Basic Information
| ChEMBL ID | CHEMBL3734797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKDFZZUFCHOVRN-GOTSBHOMSA-N |
8
Targets
8
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
5.23
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
EC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 2 CHEMBL5853 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Hepatocyte CHEMBL3140324 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
| Voltage-gated calcium channel CHEMBL2363032 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.63 | 5.63 | 2340.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Mus musculus |
| F | 23.0 | % | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol O-acyltransferase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human DGAT2 expressed in Sf9 cell membranes assessed as triolein f... | 26561979 |
| Hepatocyte | EC50 | = | 55.0 | nM | 7.26 | Decrease in triglyceride level in mouse primary hepatocytes | 26561979 |
| Voltage-gated calcium channel | IC50 | = | 800.0 | nM | 6.1 | Inhibition of voltage-gated calcium channel (unknown origin) | 26561979 |
| Cytochrome P450 2C9 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CYP2C9 (unknown origin) | 26561979 |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of voltage-gated sodium channel (unknown origin) | 26561979 |
| Cytochrome P450 2D6 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2D6 (unknown origin) | 26561979 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2340.0 | nM | 5.63 | Displacement of [35S]-MK-0499 from human ERG | 26561979 |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP3A4 (unknown origin) | 26561979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Mus musculus | 4 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 3 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Unchecked | 2 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Diacylglycerol O-acyltransferase 1 | 2 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Diacylglycerol O-acyltransferase 2 | 1 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Hepatocyte | 1 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Voltage-gated calcium channel | 1 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Cytochrome P450 2D6 | 1 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Cytochrome P450 2C9 | 1 |
| 26561979 | 10.1021/acs.jmedchem.5b01345 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine