Compound Detail
CHEMBL4787968
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Basic Information
| ChEMBL ID | CHEMBL4787968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSDHSVXCXYPTBC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.9
MW (Da)
5.10
ALogP
5
HBA
0
HBD
39.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.23 | 4.23 | 58700.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.22 | 4.22 | 59600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 33359445 |
| Acetylcholinesterase | IC50 | = | 58700.0 | nM | 4.23 | Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate pre... | 33359445 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 59600.0 | nM | 4.22 | Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells ... | 33359445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33359445 | 10.1016/j.bmcl.2020.127756 | Acetylcholinesterase | 2 |
| 33359445 | 10.1016/j.bmcl.2020.127756 | Cholinesterase | 1 |
| 33359445 | 10.1016/j.bmcl.2020.127756 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine