Compound Detail
CHEMBL4091851
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Basic Information
| ChEMBL ID | CHEMBL4091851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUXUXXGSLJSRTL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
5.44
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.65 | 4.65 | 22300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated ... | 28400237 |
| Cholinesterase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretrea... | 28400237 |
| Cytochrome P450 1A2 | IC50 | = | 22300.0 | nM | 4.65 | Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as ... | 28400237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28400237 | 10.1016/j.bmcl.2017.04.006 | Cytochrome P450 1A2 | 2 |
| 28400237 | 10.1016/j.bmcl.2017.04.006 | Acetylcholinesterase | 1 |
| 28400237 | 10.1016/j.bmcl.2017.04.006 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine