Compound Detail
CHEMBL2315059
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O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
Basic Information
| ChEMBL ID | CHEMBL2315059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDFRXJWXVDCNFQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
614.3
MW (Da)
7.12
ALogP
5
HBA
1
HBD
85.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.67
Ki 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 7.18 | 7.18 | 66.1 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Kd | 6.67 | 6.67 | 213.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2994.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 66.07 | nM | 7.18 | Antagonist activity at mouse EP3 receptor | 23218714 |
| Prostaglandin E2 receptor EP1 subtype | Kd | = | 213.8 | nM | 6.67 | Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as i... | 23218714 |
| Prostaglandin E2 receptor EP1 subtype | Kd | = | 214.0 | nM | 6.67 | Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as i... | 23218714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Liver | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Thromboxane A2 receptor | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 23218714 | 10.1016/j.bmcl.2012.11.046 | Prostaglandin E2 receptor EP2 subtype | 1 |
Data from ChEMBL 36 via Core Engine