Compound Detail
CHEMBL1330029
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Basic Information
| ChEMBL ID | CHEMBL1330029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAQCGFVINUGJBS-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
229.3
MW (Da)
2.18
ALogP
5
HBA
1
HBD
85.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.85 | 6.85 | 141.0 | 1 |
| Trichomonas vaginalis CHEMBL612884 | IC50 | 6.52 | 6.51 | 305.0 | 2 |
| Giardia intestinalis CHEMBL612652 | IC50 | 6.4 | 6.4 | 398.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.24 | 5.805 | 570.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 141.0 | nM | 6.85 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Trichomonas vaginalis | IC50 | = | 305.0 | nM | 6.52 | Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... | 24529307 |
| Trichomonas vaginalis | IC50 | = | 316.23 | nM | 6.5 | Antimicrobial activity against Trichomonas vaginalis GT3 incubated for 48 hrs fo... | 24529307 |
| Giardia intestinalis | IC50 | = | 398.11 | nM | 6.4 | Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... | 24529307 |
| Giardia intestinalis | IC50 | = | 398.0 | nM | 6.4 | Antimicrobial activity against Giardia intestinalis IMSS:0696:1 incubated for 48... | 24529307 |
| Trypanosoma brucei | IC50 | = | 570.0 | nM | 6.24 | Anti-parasitic activity against type 1 nitroreductase over-expressing Trypanosom... | 30453246 |
| Trypanosoma brucei | IC50 | = | 4320.0 | nM | 5.37 | Anti-parasitic activity against wild type Trypanosoma brucei | 30453246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24529307 | 10.1016/j.bmc.2014.01.029 | Giardia intestinalis | 3 |
| 24529307 | 10.1016/j.bmc.2014.01.029 | Trichomonas vaginalis | 2 |
| 30453246 | 10.1016/j.ejmech.2018.11.013 | Trypanosoma brucei | 2 |
| 30453246 | 10.1016/j.ejmech.2018.11.013 | Unchecked | 2 |
| 24529307 | 10.1016/j.bmc.2014.01.029 | Vero | 1 |
| 24529307 | 10.1016/j.bmc.2014.01.029 | Trypanosoma cruzi | 1 |
| 24529307 | 10.1016/j.bmc.2014.01.029 | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine