Compound Detail
CHEMBL1094161
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Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL1094161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJWSOMYLMUTCOD-HHHXNRCGSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
6
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 10.17
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 10.17 | 10.17 | 0.1 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 681.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1020.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 372.85 | nM | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 5.0 | 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 | = | 0.068 | nM | 10.17 | Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells aft... | 20385498 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 1.6 | nM | 8.8 | Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed a... | 20385498 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... | 20385498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20385498 | 10.1016/j.bmc.2010.03.028 | Rattus norvegicus | 12 |
| 20385498 | 10.1016/j.bmc.2010.03.028 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 20385498 | 10.1016/j.bmc.2010.03.028 | Liver microsomes | 2 |
| 20385498 | 10.1016/j.bmc.2010.03.028 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 20385498 | 10.1016/j.bmc.2010.03.028 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 20385498 | 10.1016/j.bmc.2010.03.028 | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine