Compound Detail
CHEMBL3916119
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O=C(Nc1ccc(C#CC2CC2)c(F)c1)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2c2c1OCCO2
Basic Information
| ChEMBL ID | CHEMBL3916119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSOLVYOAIFCMHY-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
520.9
MW (Da)
6.02
ALogP
5
HBA
3
HBD
88.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 8.45 | 7.6 | 3.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 3.56 | nM | 8.45 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 16.21 | nM | 7.79 | Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 277.3 | nM | 6.56 | Inhibition of mPGES-1 in human whole blood assessed as reduction in LPS-induced ... | 27865703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27865703 | 10.1016/j.bmcl.2016.10.079 | ADMET | 3 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Prostaglandin E synthase | 3 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Molecular identity unknown | 2 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Cytochrome P450 1A2 | 1 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Cytochrome P450 2D6 | 1 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Cytochrome P450 3A4 | 1 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Cytochrome P450 2C9 | 1 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine