Compound Detail
CHEMBL593526
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Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnc3)ccc1/C=C/C(=O)O)O2
Basic Information
| ChEMBL ID | CHEMBL593526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUCOQAKDGFQSIK-BQYQJAHWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.21
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Ki 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 63.0 | nM | 7.2 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liqui... | 19700331 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 600.0 | nM | 6.22 | Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed a... | 19700331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine