Compound Detail
CHEMBL4435689
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CCc1cncc(-c2ccc(C(C(=O)Nc3cccc([C@@H](CC)CC(=O)O)c3C)C3CCCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4435689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCZXGDRTZAULOW-YNBNEFOKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
7.50
ALogP
3
HBA
2
HBD
79.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Prostaglandin E synthase CHEMBL2046261 | IC50 | 6.69 | 6.69 | 203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infec... | 31362919 |
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Inhibition of rat recombinant FLAG-tagged PTGES expressed in baculovirus infecte... | 31362919 |
| Prostaglandin E synthase | IC50 | = | 203.0 | nM | 6.69 | Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infec... | 31362919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31362919 | 10.1016/j.bmcl.2019.07.007 | Prostaglandin E synthase | 2 |
| 31362919 | 10.1016/j.bmcl.2019.07.007 | ADMET | 1 |
| 31362919 | 10.1016/j.bmcl.2019.07.007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine