Compound Detail
CHEMBL40183
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CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL40183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMRWVEHSLXJOCD-SCOYTADVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
3.68
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.62
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Prostaglandin F2-alpha receptor CHEMBL1987 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor | IC50 | = | 16.0 | nM | 7.8 | Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells | 10915040 |
| Thromboxane A2 receptor | EC50 | = | 24.0 | nM | 7.62 | Functional activity in RAT-1cells, transiently-transfected with human TP-recepto... | 10915040 |
| Prostaglandin F2-alpha receptor | EC50 | = | 90.0 | nM | 7.05 | Functional activity in RAT-1cells, transiently-transfected with human FP-recepto... | 10915040 |
| Prostaglandin E2 receptor EP1 subtype | EC50 | = | 300.0 | nM | 6.52 | Functional activity in RAT-1cells, transiently-transfected with human Prostaglan... | 10915040 |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 2000.0 | nM | 5.7 | 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 | 2 |
| 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 |
| 15857130 | 10.1021/jm049157i | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine