Compound Detail
CHEMBL304225
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CC(C)CC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
Basic Information
| ChEMBL ID | CHEMBL304225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SREKTZDGSCHVQR-IBWPONPFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
4.28
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.35
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 40.0 | nM | 7.4 | Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells. | 11454472 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 45.0 | nM | 7.35 | Effective concentration which increases intracellular c-AMP production in mouse ... | 11454472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP2 subtype | 2 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine