Compound Detail
CHEMBL5687022
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Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCNC4=O)c32)nc1
Basic Information
| ChEMBL ID | CHEMBL5687022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNWHDKHWMSKOPX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
655.0
MW (Da)
4.85
ALogP
8
HBA
2
HBD
125.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 CHEMBL3603729 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 72.0 | ng.hr.mL-1 | Mus musculus |
| CL | 33.0 | mL.min-1.g-1 | Mus musculus |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 39.47 | mL.min-1.kg-1 | Mus musculus |
| F | 16.0 | % | Mus musculus |
| MRT | 2.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of N-terminal FLAG-tagged full-length mouse MGAT2 expressed in human ... | 26100443 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human ... | 26100443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26100443 | 10.1016/j.bmc.2015.06.003 | ADMET | 8 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | 2-acylglycerol O-acyltransferase 2 | 2 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | NIH3T3 | 2 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine