Compound Detail
CHEMBL4764999
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O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4764999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFMJKAJYIALDJF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
4.63
ALogP
6
HBA
1
HBD
115.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Uracil nucleotide/cysteinyl leukotriene receptor CHEMBL1075162 | IC50 | 5.41 | 5.41 | 3880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Uracil nucleotide/cysteinyl leukotriene receptor | IC50 | = | 3880.0 | nM | 5.41 | Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as i... | 31727469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31727469 | 10.1016/j.ejmech.2019.111789 | P2Y purinoceptor 2 | 2 |
| 31727469 | 10.1016/j.ejmech.2019.111789 | Uracil nucleotide/cysteinyl leukotriene receptor | 2 |
| 31727469 | 10.1016/j.ejmech.2019.111789 | P2Y purinoceptor 4 | 1 |
| 31727469 | 10.1016/j.ejmech.2019.111789 | P2Y purinoceptor 6 | 1 |
| 31727469 | 10.1016/j.ejmech.2019.111789 | P2Y purinoceptor 1 | 1 |
| 31727469 | 10.1016/j.ejmech.2019.111789 | P2Y purinoceptor 12 | 1 |
| 31727469 | 10.1016/j.ejmech.2019.111789 | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine