Compound Detail
CHEMBL2153825
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Cc1c(C(N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL2153825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFZXPLMIWRTNJE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
3.14
ALogP
9
HBA
1
HBD
143.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.09 | 6.09 | 820.0 | 2 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.66 | 5.66 | 2187.8 | 1 |
| Aorta CHEMBL613606 | IC50 | 5.66 | 5.66 | 2187.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by r... | 23131542 |
| Prostaglandin G/H synthase 2 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 820.0 | nM | 6.09 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Aorta | IC50 | = | 2187.76 | nM | 5.66 | Vasorelaxant activity in Wistar rat endothelium-denuded thoracic aortic ring ass... | 23131542 |
| Molecular identity unknown | IC50 | = | 2187.76 | nM | 5.66 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23131542 | 10.1016/j.ejmech.2012.10.014 | Rattus norvegicus | 10 |
| 23131542 | 10.1016/j.ejmech.2012.10.014 | Mus musculus | 4 |
| 23131542 | 10.1016/j.ejmech.2012.10.014 | No relevant target | 2 |
| 23131542 | 10.1016/j.ejmech.2012.10.014 | Prostaglandin G/H synthase 1 | 2 |
| 23131542 | 10.1016/j.ejmech.2012.10.014 | Prostaglandin G/H synthase 2 | 2 |
| 23131542 | 10.1016/j.ejmech.2012.10.014 | Aorta | 2 |
| 23131542 | 10.1016/j.ejmech.2012.10.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine