Compound Detail
CHEMBL323591
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O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)CC[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL323591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARRQNTXIXMFWIK-LOAYTGKZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.9
MW (Da)
3.59
ALogP
5
HBA
4
HBD
107.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
Ki 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.5 | 6.5 | 319.0 | 1 |
| Prostaglandin F2-alpha receptor CHEMBL1987 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 319.0 | nM | 6.5 | Evaluated for its concentration at which 50% of maximal stimulation of phosphoin... | 10978187 |
| Prostaglandin F2-alpha receptor | Ki | = | 1900.0 | nM | 5.72 | Inhibitory Binding constant (n=2) to Prostanoid FP receptor expressed in bovine ... | 10978187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10978187 | 10.1021/jm990587w | Unchecked | 2 |
| 10978187 | 10.1021/jm990587w | Prostaglandin F2-alpha receptor | 1 |
Data from ChEMBL 36 via Core Engine