Compound Detail
CHEMBL1628262
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CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
Basic Information
| ChEMBL ID | CHEMBL1628262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAYNQYXOKJDXAV-ZHIWTBQHSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
394.6
MW (Da)
4.26
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.14
EC50 1 meas. best 7.5
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | IC50 | = | 25.0 | nM | 7.6 | Agonist activity at prostanoid IP receptor (unknown origin) by functional assay | 24279689 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at EP2 receptor (unknown origin) by functional assay | 24279689 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 73.0 | nM | 7.14 | Binding affinity to EP2 receptor (unknown origin) by competitive binding assay | 24279689 |
| Prostacyclin receptor | Ki | = | 870.0 | nM | 6.06 | Binding affinity to prostanoid IP receptor (unknown origin) | 24279689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP2 subtype | 2 |
| 24279689 | 10.1021/jm401431x | Prostacyclin receptor | 2 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP1 subtype | 1 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP3 subtype | 1 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP4 subtype | 1 |
| 24279689 | 10.1021/jm401431x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine