Compound Detail
CHEMBL3918689
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Basic Information
| ChEMBL ID | CHEMBL3918689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLQDUSDPNMSKRZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
6.55
ALogP
4
HBA
3
HBD
83.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.66 | 7.655 | 22.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as subs... | 29100801 |
| Prostaglandin E synthase | IC50 | = | 22.5 | nM | 7.65 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29100801 | 10.1016/j.bmcl.2017.10.062 | ADMET | 2 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Prostaglandin E synthase | 1 |
| 29100801 | 10.1016/j.bmcl.2017.10.062 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine