Compound Detail
CHEMBL4208379
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C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4208379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLFMORYXGWIMQM-DRLTZOBCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
5.20
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 5.58 | 5.58 | 2636.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at recombinant human EP3 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at recombinant human EP2 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP1 subtype | EC50 | = | 2000.0 | nM | 5.7 | Agonist activity at recombinant human EP1 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 2636.0 | nM | 5.58 | Agonist activity at recombinant human EP4 receptor expressed in CHO cells assess... | 29203142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29203142 | 10.1016/j.bmc.2017.11.035 | Unchecked | 5 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine