Compound Detail
CHEMBL185251
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Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
Basic Information
| ChEMBL ID | CHEMBL185251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOSKJUCSXNQQLG-QFIPXVFZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
4.68
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
IC50 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 0.81 | nM | 9.09 | Effect on the increase in cAMP formation induced by PGD-2 in the presence of bov... | 15341946 |
| Prostaglandin D2 receptor | Ki | = | 5.3 | nM | 8.28 | Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... | 15341946 |
| Prostaglandin D2 receptor | Ki | = | 230.0 | nM | 6.64 | Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... | 15341946 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 1700.0 | nM | 5.77 | Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cell... | 15341946 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 2100.0 | nM | 5.68 | Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cel... | 15341946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341946 | 10.1016/j.bmcl.2004.07.039 | Prostaglandin D2 receptor | 3 |
| 15341946 | 10.1016/j.bmcl.2004.07.039 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 15341946 | 10.1016/j.bmcl.2004.07.039 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 15341946 | 10.1016/j.bmcl.2004.07.039 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 15341946 | 10.1016/j.bmcl.2004.07.039 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 15341946 | 10.1016/j.bmcl.2004.07.039 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine