Compound Detail
CHEMBL3289940
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CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3289940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYFZOMCNOOGJCR-JYFOCSDGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
4.46
ALogP
7
HBA
0
HBD
109.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.42 | 38420.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.32 | 4.32 | 47770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 38420.0 | nM | 4.42 | Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... | 24938495 |
| Radical scavenging activity | IC50 | = | 47770.0 | nM | 4.32 | Antioxidant activity assessed as DPPH free radical scavenging activity | 24980117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Radical scavenging activity | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | ADMET | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | NON-PROTEIN TARGET | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Acetylcholinesterase | 1 |
| 24980117 | 10.1016/j.ejmech.2014.06.034 | Cholinesterase | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Unchecked | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 1 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Prostaglandin G/H synthase 2 | 1 |
| 24938495 | 10.1016/j.bmc.2014.05.052 | Lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine