Compound Detail
CHEMBL597375
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Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL597375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJWSOMYLMUTCOD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
6.70
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.0
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 850.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 44.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1020.43 | nM | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.1 | nM | 10.0 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane | 20129791 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20129791 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cell membrane | 20129791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20129791 | 10.1016/j.bmc.2009.12.068 | Rattus norvegicus | 11 |
| 20129791 | 10.1016/j.bmc.2009.12.068 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 20129791 | 10.1016/j.bmc.2009.12.068 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 20129791 | 10.1016/j.bmc.2009.12.068 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 20129791 | 10.1016/j.bmc.2009.12.068 | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine