Compound Detail
CHEMBL3425894
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Basic Information
| ChEMBL ID | CHEMBL3425894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJMLPGFICNNADA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3559270 |
| Active Moiety | CHEMBL3559270 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
285.4
MW (Da)
4.32
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Kd 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.47 | 5.47 | 3400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
| Cholinesterase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... | 28242549 |
| Unchecked | Kd | = | 3400.0 | nM | 5.47 | Binding affinity to 5'-end biotinylated ADAM10 A10-RNA QGRS (unknown origin) by ... | 25822852 |
| ADMET | IC50 | = | 12400.0 | nM | 4.91 | Toxicity against APP expressing HEK cells assessed as reduction in cell viabilit... | 25822852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30792100 | 10.1016/j.bmc.2019.02.024 | Staphylococcus aureus | 4 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | Unchecked | 3 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Enterococcus faecium | 2 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Escherichia coli | 2 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | HeLa | 1 |
| 25822852 | 10.1021/acs.jmedchem.5b00139 | ADMET | 1 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Bacillus subtilis | 1 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Enterococcus faecalis | 1 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Acinetobacter baumannii | 1 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Klebsiella pneumoniae | 1 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Pseudomonas aeruginosa | 1 |
| 30792100 | 10.1016/j.bmc.2019.02.024 | Enterobacter cloacae | 1 |
Data from ChEMBL 36 via Core Engine