Compound Detail
CHEMBL4288574
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COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
Basic Information
| ChEMBL ID | CHEMBL4288574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVHFPPKAUNIZRJ-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
5.66
ALogP
6
HBA
3
HBD
118.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.17
IC50 1 meas. best 6.82
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | Kd | = | 25.12 | nM | 7.6 | Antagonist potency at human CysLT1R expressed in African green monkey COS7 cells... | 29878767 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 29878767 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 670.0 | nM | 6.17 | Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12... | 29878767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29878767 | 10.1021/acs.jmedchem.8b00458 | Peroxisome proliferator-activated receptor gamma | 2 |
| 29878767 | 10.1021/acs.jmedchem.8b00458 | Bifunctional epoxide hydrolase 2 | 1 |
| 29878767 | 10.1021/acs.jmedchem.8b00458 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine