Compound Detail
CHEMBL589973
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CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL589973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKSKRBVXRDGYAS-UHFFFAOYSA-N |
10
Targets
24
Activities
2
Assay Types
13
PK Parameters
20
Publications
0
Known Names
Molecular Properties
581.5
MW (Da)
5.75
ALogP
6
HBA
3
HBD
131.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 19 meas. best 8.52
Ki 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Chemoattractant receptor-homologous molecule expressed on Th2 cells CHEMBL1075058 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.52 | 8.16 | 3.0 | 7 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.92 | 7.3329 | 12.0 | 7 |
| Unchecked CHEMBL612545 | Ki | 6.88 | 6.88 | 131.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 6.83 | 6.83 | 148.0 | 1 |
| ATP-binding cassette sub-family C member 3 CHEMBL5918 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 4.36 | 4.36 | 44000.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 4.36 | 4.36 | 44000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 32800.0 | ng.hr.mL-1 | Homo sapiens |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.83 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| F | 28.0 | % | Rattus norvegicus |
| F | 60.0 | % | Canis lupus familiaris |
| F | 39.0 | % | Macaca fascicularis |
| MRT | 0.9 | hr | Rattus norvegicus |
| MRT | 1.4 | hr | Canis lupus familiaris |
| MRT | 1.3 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine