Compound Detail
CHEMBL3904989
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COc1ccc(CCC(=O)NS(=O)(=O)C(F)(F)F)c(CN2CCC[C@H]2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
Basic Information
| ChEMBL ID | CHEMBL3904989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBYCYKAOQOIIRO-SANMLTNESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
5.40
ALogP
8
HBA
2
HBD
130.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Prostaglandin F2-alpha receptor CHEMBL1987 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 37.0 | nM | 7.43 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin E2 receptor EP1 subtype | EC50 | = | 70.0 | nM | 7.16 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 100.0 | nM | 7.0 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin F2-alpha receptor | EC50 | = | 460.0 | nM | 6.34 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 5500.0 | nM | 5.26 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
| Prostacyclin receptor | EC50 | = | 9500.0 | nM | 5.02 | Cell Based Assay: Ca2+ signaling studies were performed using a FLIPR TETRA syst... | - |
Data from ChEMBL 36 via Core Engine