Compound Detail
CHEMBL3309948
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CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3309948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAIHSXCXCCBTNV-BEQMOXJMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
3.27
ALogP
8
HBA
1
HBD
121.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.38 | 4190.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.1 | 5.1 | 7880.0 | 1 |
| Lipoxygenase CHEMBL1641359 | IC50 | 4.4 | 4.4 | 39540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ... | 24938495 |
| Unchecked | IC50 | = | 4190.0 | nM | 5.38 | Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... | 24938495 |
| Prostaglandin G/H synthase 2 | IC50 | = | 7880.0 | nM | 5.1 | Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a... | 24938495 |
| Lipoxygenase | IC50 | = | 39540.0 | nM | 4.4 | 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