Compound Detail
CHEMBL2036316
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O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccn2)c1
Basic Information
| ChEMBL ID | CHEMBL2036316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVLSZAQQNSHRAV-RBJONROZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.71
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.21
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | EC50 | 9.21 | 9.21 | 0.6 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 0.61 | nM | 9.21 | Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... | 22546206 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.89 | nM | 9.05 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... | 22546206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine