Compound Detail
CHEMBL3359472
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 | CHEMBL3359472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRXVOJXKNUQQEP-YNYSCKANSA-N |
| Parent Compound | CHEMBL3416654 |
| Active Moiety | CHEMBL3416654 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.18
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.37 | 4.7767 | 4300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate p... | 25468034 |
| Leishmania donovani | IC50 | = | 4300.0 | nM | 5.37 | Antileishmanial activity against Leishmania donovani promastigotes assessed as p... | 36944273 |
| Leishmania donovani | IC50 | = | 31500.0 | nM | 4.5 | Antileishmanial activity against Leishmania donovani amastigotes infected in hum... | 36944273 |
| Leishmania donovani | IC50 | = | 34800.0 | nM | 4.46 | Antileishmanial activity against Leishmania donovani amastigotes infected in hum... | 36944273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36944273 | 10.1016/j.ejmech.2023.115256 | Leishmania donovani | 5 |
| 25468034 | 10.1016/j.bmc.2014.11.004 | Acetylcholinesterase | 1 |
| 36944273 | 10.1016/j.ejmech.2023.115256 | THP-1 | 1 |
| 36944273 | 10.1016/j.ejmech.2023.115256 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine