Compound Detail
CHEMBL3309949
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CN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
Basic Information
| ChEMBL ID | CHEMBL3309949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLFXZYOUOHNWMF-XOBNHNQQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.62
ALogP
8
HBA
0
HBD
113.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.04 | 5.04 | 9120.0 | 1 |
| Lipoxygenase CHEMBL1641359 | IC50 | 4.42 | 4.42 | 38260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ... | 24938495 |
| Unchecked | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... | 24938495 |
| Prostaglandin G/H synthase 2 | IC50 | = | 9120.0 | nM | 5.04 | Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a... | 24938495 |
| Lipoxygenase | IC50 | = | 38260.0 | nM | 4.42 | Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay | 24938495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24938495 | 10.1016/j.bmc.2014.05.052 | Lipoxygenase | 3 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Unchecked | 2 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 1 | 2 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | RAW264.7 | 2 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine