Compound Detail
CHEMBL4472179
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Basic Information
| ChEMBL ID | CHEMBL4472179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEJZCFPJTWECEJ-VHKYSDTDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.77
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Brain CHEMBL613617 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.52 | 4.52 | 29900.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.5 | 4.5 | 31300.0 | 1 |
| Giardia intestinalis CHEMBL612652 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Brain | IC50 | = | 2700.0 | nM | 5.57 | Antioxidant activity in Wistar rat brain homogenate assessed as inhibition of Fe... | 31063376 |
| No relevant target | IC50 | = | 29900.0 | nM | 4.52 | Antioxidant activity assessed as DPPH radical scavenging activity measured after... | 31063376 |
| Entamoeba histolytica | IC50 | = | 31300.0 | nM | 4.5 | Antiparasitic activity against Entamoeba histolytica HM1-IMSS trophozoites asses... | 31063376 |
| Giardia intestinalis | IC50 | = | 49000.0 | nM | 4.31 | Antiparasitic activity against Giardia intestinalis IMSS:0989:1 assessed as inhi... | 31063376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Brain | 3 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | No relevant target | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Entamoeba histolytica | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Giardia intestinalis | 1 |
| 31063376 | 10.1021/acs.jnatprod.8b00952 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine