Compound Detail
CHEMBL3593652
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COCCN(CC1CCN(Cc2nc3ccccc3s2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
Basic Information
| ChEMBL ID | CHEMBL3593652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEMUYLZJYKLKKF-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
4.46
ALogP
9
HBA
1
HBD
121.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.39
EC50 1 meas.
IC50 1 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2140.0 | nM | 5.67 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 26116179 |
| Cathepsin B | Ki | = | 41000.0 | nM | 4.39 | Mixed inhibition of recombinant human cathepsin B endopeptidase activity assesse... | 29503024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26116179 | 10.1016/j.bmc.2015.06.010 | No relevant target | 6 |
| 29503024 | 10.1016/j.bmcl.2018.02.042 | Cathepsin B | 4 |
| 26116179 | 10.1016/j.bmc.2015.06.010 | Cholinesterase | 2 |
| 26116179 | 10.1016/j.bmc.2015.06.010 | Acetylcholinesterase | 1 |
| 26116179 | 10.1016/j.bmc.2015.06.010 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine