Compound Detail
CHEMBL39784
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O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL39784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSVAWVBHUBDAPY-AHJNKEMKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.56
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.07
IC50 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 8.07 | 8.07 | 8.6 | 2 |
| Prostaglandin F2-alpha receptor CHEMBL1987 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor | IC50 | = | 8.6 | nM | 8.07 | Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells | 10915040 |
| Prostaglandin F2-alpha receptor | IC50 | = | 8.6 | nM | 8.07 | Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells | 10915040 |
| Prostaglandin F2-alpha receptor | EC50 | = | 85.0 | nM | 7.07 | Functional activity in RAT-1cells, transiently-transfected with human FP-recepto... | 10915040 |
| Prostaglandin E2 receptor EP1 subtype | EC50 | = | 30000.0 | nM | 4.52 | Functional activity in RAT-1cells, transiently-transfected with human Prostaglan... | 10915040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Prostaglandin F2-alpha receptor | 3 |
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Thromboxane A2 receptor | 2 |
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 10915040 | 10.1016/s0960-894x(00)00273-0 | Prostaglandin E2 receptor EP3 subtype | 2 |
Data from ChEMBL 36 via Core Engine