Compound Detail
CHEMBL3623555
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Basic Information
| ChEMBL ID | CHEMBL3623555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFMMFXZONQYESO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
1.91
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL2046266 | IC50 | 6.45 | 6.41 | 354.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.1 | 6.08 | 802.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.08 | 5.08 | 8290.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 354.0 | nM | 6.45 | Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm... | 26386602 |
| Acetylcholinesterase | IC50 | = | 430.0 | nM | 6.37 | Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm... | 26386602 |
| Acetylcholinesterase | IC50 | = | 802.0 | nM | 6.1 | Inhibition of recombinant human AChE after 10 mins by Ellman assay | 26386602 |
| Acetylcholinesterase | IC50 | = | 869.0 | nM | 6.06 | Inhibition of recombinant human AChE after 60 mins by Ellman assay | 26386602 |
| Unchecked | IC50 | = | 8380.0 | nM | 5.08 | Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E... | 26386602 |
| Unchecked | IC50 | = | 8290.0 | nM | 5.08 | Inhibition of Anopheles gambiae AChE G119S mutant after 10 mins by Ellman assay | 26386602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26386602 | 10.1016/j.bmcl.2015.09.019 | Acetylcholinesterase | 4 |
| 26386602 | 10.1016/j.bmcl.2015.09.019 | Unchecked | 2 |
| 26386602 | 10.1016/j.bmcl.2015.09.019 | Anopheles gambiae | 1 |
Data from ChEMBL 36 via Core Engine