Compound Detail
CHEMBL4740576
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Basic Information
| ChEMBL ID | CHEMBL4740576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNQXCIUECRAWBD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
4.73
ALogP
5
HBA
0
HBD
39.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.45 | 4.45 | 35400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 33359445 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 35400.0 | nM | 4.45 | 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 | Unchecked | 1 |
| 33359445 | 10.1016/j.bmcl.2020.127756 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine