Compound Detail
CHEMBL293647
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Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL293647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZNUTTVPLNHFID-ZVAONMGWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.71
ALogP
6
HBA
4
HBD
115.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.31
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 4.9 | nM | 8.31 | Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells | 11454474 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 20.0 | nM | 7.7 | Effective concentration for increased intracellular c-AMP production by mouse Pr... | 11454474 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 2900.0 | nM | 5.54 | Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells | 11454474 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 7400.0 | nM | 5.13 | Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells | 11454474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine