Compound Detail
CHEMBL3581734
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O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL3581734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGDHGNPUKLLPLT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
580.5
MW (Da)
5.51
ALogP
4
HBA
2
HBD
98.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 52.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | IC50 | = | 3.1 | nM | 8.51 | In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells... | 25897973 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human ... | 26100443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Mus musculus | 5 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | No relevant target | 3 |
| 25897973 | 10.1021/acs.jmedchem.5b00178 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 1 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | Cytochrome P450 3A4 | 1 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | No relevant target | 1 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | 2-acylglycerol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine