Compound Detail
CHEMBL3983069
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CC(C)(C)C(O)c1ccc([C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3983069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKTGWXLVQIWUCS-ISXLOPNHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
411.0
MW (Da)
5.26
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.9
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 5.9 | 5.9 | 1265.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 1265.0 | nM | 5.9 | Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... | - |
| Prostaglandin E2 receptor EP2 subtype | IC50 | = | 3630.0 | nM | 5.44 | Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... | - |
Data from ChEMBL 36 via Core Engine