Compound Detail
CHEMBL191638
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O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
Basic Information
| ChEMBL ID | CHEMBL191638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQRVOFIZNRSQSH-PMERELPUSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
7.69
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | Ki | 9.13 | 9.13 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.52 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3567.0 | nM | Rattus norvegicus |
| Cmax | 13928.29 | nM | Canis lupus familiaris |
| F | 51.0 | % | Rattus norvegicus |
| F | 97.0 | % | Canis lupus familiaris |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.3 | nM | 9.52 | Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor | 15857112 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.74 | nM | 9.13 | Inhibition of rat prostanoid EP4 receptor | 15857112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857112 | 10.1021/jm050085k | ADMET | 8 |
| 15857112 | 10.1021/jm050085k | Prostaglandin E2 receptor EP4 subtype | 2 |
| 15857112 | 10.1021/jm050085k | Prostacyclin receptor | 1 |
| 15857112 | 10.1021/jm050085k | Prostaglandin D2 receptor | 1 |
| 15857112 | 10.1021/jm050085k | Prostaglandin F2-alpha receptor | 1 |
| 15857112 | 10.1021/jm050085k | Thromboxane A2 receptor | 1 |
| 15857112 | 10.1021/jm050085k | Prostaglandin E2 receptor EP1 subtype | 1 |
| 15857112 | 10.1021/jm050085k | Prostaglandin E2 receptor EP2 subtype | 1 |
| 15857112 | 10.1021/jm050085k | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine