Compound Detail
CHEMBL3957229
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Basic Information
| ChEMBL ID | CHEMBL3957229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYJYORFJKVJRFG-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
344.2
MW (Da)
2.10
ALogP
6
HBA
1
HBD
99.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.47
IC50 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Giardia intestinalis CHEMBL612652 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.47 | 5.47 | 3388.4 | 2 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | EC50 | 4.52 | 4.52 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Giardia intestinalis | IC50 | = | 2700.0 | nM | 5.57 | Antiparasitic activity against Giardia lamblia WB trophozoites after 24 to 48 hr... | 30468386 |
| NON-PROTEIN TARGET | EC50 | = | 3400.0 | nM | 5.47 | Antiparasitic activity against metronidazole sensitive Giardia lamblia WB tropho... | 27236016 |
| NON-PROTEIN TARGET | EC50 | = | 3388.44 | nM | 5.47 | Antiparasitic activity against metronidazole sensitive Giardia lamblia WB tropho... | 27236016 |
| Entamoeba histolytica | IC50 | = | 10000.0 | nM | 5.0 | Antiparasitic activity against Entamoeba histolytica HM-1:IMSS trophozoites afte... | 30468386 |
| Entamoeba histolytica | EC50 | = | 30000.0 | nM | 4.52 | Antiparasitic activity against metronidazole sensitive Entamoeba histolytica HM-... | 27236016 |
| Entamoeba histolytica | EC50 | = | 30199.52 | nM | 4.52 | Antiparasitic activity against metronidazole sensitive Entamoeba histolytica HM-... | 27236016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27236016 | 10.1016/j.ejmech.2016.04.064 | NON-PROTEIN TARGET | 5 |
| 27236016 | 10.1016/j.ejmech.2016.04.064 | Entamoeba histolytica | 2 |
| 27236016 | 10.1016/j.ejmech.2016.04.064 | Unchecked | 2 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Mycobacterium tuberculosis | 2 |
| 27236016 | 10.1016/j.ejmech.2016.04.064 | Clostridioides difficile | 1 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Giardia intestinalis | 1 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Entamoeba histolytica | 1 |
| 30468386 | 10.1021/acs.jmedchem.8b01578 | Clostridioides difficile | 1 |
| - | 10.6019/CHEMBL4513134 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine