Compound Detail
CHEMBL3972583
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O=C(CCc1ccc(F)cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3972583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJUUQOLZOPQZKM-VWLOTQADSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
630.7
MW (Da)
5.53
ALogP
7
HBA
2
HBD
121.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 7.09 | 7.09 | 82.0 | 1 |
| Prostaglandin F2-alpha receptor CHEMBL1987 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | EC50 | 6.26 | 6.26 | 550.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 38.0 | nM | 7.42 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin E2 receptor EP1 subtype | EC50 | = | 47.0 | nM | 7.33 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 82.0 | nM | 7.09 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin F2-alpha receptor | EC50 | = | 350.0 | nM | 6.46 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostacyclin receptor | EC50 | = | 550.0 | nM | 6.26 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 6400.0 | nM | 5.19 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
Data from ChEMBL 36 via Core Engine