Compound Detail
CHEMBL48435
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COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
Basic Information
| ChEMBL ID | CHEMBL48435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZGWEFLUSUHZRZ-UHFFFAOYSA-N |
5
Targets
5
Activities
4
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.39
ALogP
7
HBA
2
HBD
115.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
EC50 1 meas. best 6.64
IC50 1 meas. best 5.6
Kd 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | Kd | 10.1 | 10.1 | 0.1 | 1 |
| Cysteinyl leukotriene receptor CHEMBL2094254 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 30.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | Kd | = | 0.07943 | nM | 10.1 | Antagonist potency at human CysLT1R expressed in African green monkey COS7 cells... | 29878767 |
| Cysteinyl leukotriene receptor | Ki | = | 0.8 | nM | 9.1 | Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal ... | 2342072 |
| Cysteinyl leukotriene receptor 1 | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]LTD4 from cysteinyl leukotriene receptor 1 in Hartley guinea... | 28252961 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 230.0 | nM | 6.64 | Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12... | 29878767 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 29878767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2342072 | 10.1021/jm00168a037 | Cysteinyl leukotriene receptor | 2 |
| 29878767 | 10.1021/acs.jmedchem.8b00458 | Peroxisome proliferator-activated receptor gamma | 2 |
| 2342072 | 10.1021/jm00168a037 | Cavia porcellus | 1 |
| 1320123 | 10.1021/jm00091a010 | ADMET | 1 |
| 28252961 | 10.1021/acs.jmedchem.6b01287 | Cysteinyl leukotriene receptor 1 | 1 |
| 28252961 | 10.1021/acs.jmedchem.6b01287 | Canis familiaris | 1 |
| 28252961 | 10.1021/acs.jmedchem.6b01287 | Rattus norvegicus | 1 |
| 29878767 | 10.1021/acs.jmedchem.8b00458 | Bifunctional epoxide hydrolase 2 | 1 |
| 29878767 | 10.1021/acs.jmedchem.8b00458 | Cysteinyl leukotriene receptor 1 | 1 |
| 30193218 | 10.1016/j.ejmech.2018.08.077 | Unchecked | 1 |
| 38579492 | 10.1016/j.bmc.2024.117653 | ADMET | 1 |
| 38579492 | 10.1016/j.bmc.2024.117653 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine