Compound Detail
CHEMBL289568
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O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(F)c2)[C@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL289568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRTPAGJEAKGFJE-AHJNKEMKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
3.68
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor | IC50 | = | 42.0 | nM | 7.38 | Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells | 10915040 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 3700.0 | nM | 5.43 | Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in C... | 10915040 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 10000.0 | nM | 5.0 | Displacement of [3H]PGE-2 from Prostaglandin E receptor EP1 expressed in CHO-KI ... | 10915040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Prostaglandin F2-alpha receptor | 1 |
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Thromboxane A2 receptor | 1 |
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine