Compound Detail
CHEMBL3898125
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Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c3c(c21)OCCO3
Basic Information
| ChEMBL ID | CHEMBL3898125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRUCMCCYXQYKGZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.9
MW (Da)
6.29
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 8.1 | 7.1767 | 8.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 7.99 | nM | 8.1 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 26.69 | nM | 7.57 | Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 1388.0 | nM | 5.86 | 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 | 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