Compound Detail
CHEMBL3793167
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Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL3793167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXRQUUAMYQLEKO-OGSMBTDCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
5.08
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.72
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP l... | 27055938 |
| Prostacyclin receptor | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at human IP receptor expressed in CHO cells assessed as cAMP le... | 27055938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27055938 | 10.1016/j.bmcl.2016.03.110 | Prostaglandin E2 receptor EP2 subtype | 4 |
| 27055938 | 10.1016/j.bmcl.2016.03.110 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 27055938 | 10.1016/j.bmcl.2016.03.110 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 27055938 | 10.1016/j.bmcl.2016.03.110 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 27055938 | 10.1016/j.bmcl.2016.03.110 | Prostacyclin receptor | 1 |
| 27055938 | 10.1016/j.bmcl.2016.03.110 | Prostaglandin F2-alpha receptor | 1 |
Data from ChEMBL 36 via Core Engine