Compound Detail
CHEMBL2036309
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O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccn2)c1
Basic Information
| ChEMBL ID | CHEMBL2036309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPLWANAFZOCKMN-JEUBMUGFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
3.80
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.32
EC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 4.8 | nM | 8.32 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... | 22546206 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 86.0 | nM | 7.07 | Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... | 22546206 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 6100.0 | nM | 5.21 | Displacement of [3H]PGE2 from mouse EP2 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