Compound Detail
CHEMBL2393497
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Basic Information
| ChEMBL ID | CHEMBL2393497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTLYRLFRLVTNIN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
2.52
ALogP
5
HBA
0
HBD
63.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.34 | 4.34 | 45510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 23644208 |
| Unchecked | IC50 | = | 45510.0 | nM | 4.34 | Inhibition of Staphylococcus aureus FabI assessed as oxidation of NADH to NAD+ b... | 25306465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23644208 | 10.1016/j.ejmech.2013.03.021 | NON-PROTEIN TARGET | 1 |
| 23644208 | 10.1016/j.ejmech.2013.03.021 | Unchecked | 1 |
| 23644208 | 10.1016/j.ejmech.2013.03.021 | Cholinesterase | 1 |
| 23644208 | 10.1016/j.ejmech.2013.03.021 | Acetylcholinesterase | 1 |
| 25306465 | 10.1016/j.bmc.2014.09.048 | Bacillus subtilis | 1 |
| 25306465 | 10.1016/j.bmc.2014.09.048 | Staphylococcus aureus | 1 |
| 25306465 | 10.1016/j.bmc.2014.09.048 | Escherichia coli | 1 |
| 25306465 | 10.1016/j.bmc.2014.09.048 | Pseudomonas aeruginosa | 1 |
| 25306465 | 10.1016/j.bmc.2014.09.048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine