Compound Detail
CHEMBL4075061
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4075061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKNJQDQMEVFNQX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.8
MW (Da)
4.77
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated ... | 28400237 |
| Cytochrome P450 1A2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as ... | 28400237 |
| Cholinesterase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretrea... | 28400237 |
| Cytochrome P450 3A4 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF 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 | Cytochrome P450 3A4 | 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