Compound Detail
CHEMBL3949856
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CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
Basic Information
| ChEMBL ID | CHEMBL3949856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMYXRXWDPHAKGZ-XLJJWPCRSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.97
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.96
IC50 1 meas. best 8.48
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 9.96 | 9.55 | 0.1 | 2 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 6.12 | 6.12 | 763.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 0.11 | nM | 9.96 | SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4... | - |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 0.73 | nM | 9.14 | cAMP Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 40,000-80,... | - |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 1.2 | nM | 8.92 | Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m... | - |
| Prostaglandin E2 receptor EP4 subtype | IC50 | = | 3.3 | nM | 8.48 | Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m... | - |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 763.0 | nM | 6.12 | SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4... | - |
Data from ChEMBL 36 via Core Engine