Compound Detail
CHEMBL3621413
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Basic Information
| ChEMBL ID | CHEMBL3621413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWEPJDMBAGWUOJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3623908 |
| Active Moiety | CHEMBL3623908 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.67
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.3
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| C6 CHEMBL614657 | IC50 | 4.94 | 4.94 | 11480.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iod... | 32688201 |
| Cholinesterase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodi... | 32688201 |
| C6 | IC50 | = | 11480.0 | nM | 4.94 | Cytotoxicity against rat C6 cells assessed as inhibition of cell proliferation a... | - |
| Prolyl endopeptidase | IC50 | = | 25400.0 | nM | 4.59 | Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia c... | 32688201 |
| CHO-K1 | IC50 | = | 55000.0 | nM | 4.26 | Cytotoxicity against CHO-K1 cells assessed as reduction in cell viability measur... | 32688201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00264D | C6 | 5 |
| - | 10.1039/C4MD00264D | NON-PROTEIN TARGET | 4 |
| - | 10.1039/C4MD00264D | No relevant target | 1 |
| - | 10.1039/C4MD00264D | Unchecked | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Prolyl endopeptidase | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Unchecked | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Acetylcholinesterase | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Cholinesterase | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | CHO-K1 | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | No relevant target | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine