Compound Detail
CHEMBL4850590
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Basic Information
| ChEMBL ID | CHEMBL4850590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCMWKNABWVNMDK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5028364 |
| Active Moiety | CHEMBL5028364 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
3.82
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.58 | 5.58 | 2630.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.83 | 4.83 | 14910.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTN... | 33984470 |
| Cholinesterase | IC50 | = | 3760.0 | nM | 5.42 | Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by E... | 33984470 |
| HepG2 | IC50 | = | 14910.0 | nM | 4.83 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... | 33984470 |
| Nitric oxide synthase 1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of recombinant human nNOS | 33984470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33984470 | 10.1016/j.bmcl.2021.128100 | Nitric oxide synthase 1 | 2 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Acetylcholinesterase | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Cholinesterase | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Unchecked | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | HepG2 | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine