Compound Detail
CHEMBL3883826
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O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3883826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUMOGPKSBMJVAC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.45
ALogP
7
HBA
2
HBD
139.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 4.72 | 4.6567 | 19250.0 | 3 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.15 | 4.15 | 70640.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.03 | 4.03 | 93900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 19250.0 | nM | 4.72 | Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot... | 27592396 |
| No relevant target | IC50 | = | 19990.0 | nM | 4.7 | Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h... | 27592396 |
| No relevant target | IC50 | = | 28150.0 | nM | 4.55 | Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero... | 27592396 |
| Acetylcholinesterase | IC50 | = | 70640.0 | nM | 4.15 | Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... | 27592396 |
| Cholinesterase | IC50 | = | 93900.0 | nM | 4.03 | Inhibition of horse serum butyrylcholinesterase by Ellman's method | 27592396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27592396 | 10.1016/j.ejmech.2016.08.037 | No relevant target | 4 |
| 27592396 | 10.1016/j.ejmech.2016.08.037 | NON-PROTEIN TARGET | 2 |
| 27592396 | 10.1016/j.ejmech.2016.08.037 | Acetylcholinesterase | 1 |
| 27592396 | 10.1016/j.ejmech.2016.08.037 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine