Compound Detail
CHEMBL599812
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Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL599812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTNUVYOOKJGYIN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
6.29
ALogP
4
HBA
2
HBD
99.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.92
IC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.12 | nM | 9.92 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane | 20129791 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 3.9 | nM | 8.41 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20129791 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 77.0 | nM | 7.11 | 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 | 3 |
| 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