Compound Detail
CHEMBL4207054
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C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4207054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDUNEFVYKGXIEE-MOAPDNCFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.81
ALogP
7
HBA
2
HBD
100.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 36.0 | nM | 7.44 | Agonist activity at recombinant human EP3 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 3400.0 | nM | 5.47 | Agonist activity at recombinant human EP2 receptor expressed in CHO cells assess... | 29203142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29203142 | 10.1016/j.bmc.2017.11.035 | No relevant target | 1 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine