Compound Detail
CHEMBL433833
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Basic Information
| ChEMBL ID | CHEMBL433833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGHWTRWWSFAETJ-UHFFFAOYSA-N |
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
365.3
MW (Da)
3.25
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase CHEMBL4151 | IC50 | 6.09 | 5.9233 | 810.0 | 3 |
| Dictyostelium discoideum CHEMBL612373 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase | IC50 | = | 810.0 | nM | 6.09 | Inhibition of Trypanosoma cruzi hexokinase | 17329254 |
| Hexokinase | IC50 | = | 1450.0 | nM | 5.84 | Inhibitory activity against Trypanosoma cruzi hexokinase | 16392806 |
| Hexokinase | IC50 | = | 1445.44 | nM | 5.84 | Inhibitory activity against Trypanosoma cruzi hexokinase | 16392806 |
| Dictyostelium discoideum | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity to Dictyostelium discoideum | 16392806 |
| Entamoeba histolytica | IC50 | = | 36200.0 | nM | 4.44 | In vitro growth inhibition against Entamoeba histolytica | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against FPPS in Leishmania major | 16392806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17149863 | 10.1021/jm060492b | Escherichia coli | 3 |
| 14695831 | 10.1021/jm030084x | ADMET | 2 |
| 16392806 | 10.1021/jm0582625 | Hexokinase | 2 |
| 16392806 | 10.1021/jm0582625 | Farnesyl pyrophosphate synthase | 2 |
| 18789701 | 10.1016/j.bmc.2008.08.047 | Unchecked | 2 |
| 14695831 | 10.1021/jm030084x | Entamoeba histolytica | 1 |
| 14695831 | 10.1021/jm030084x | Plasmodium falciparum | 1 |
| 14695831 | 10.1021/jm030084x | KB | 1 |
| 14695831 | 10.1021/jm030084x | Farnesyl pyrophosphate synthase | 1 |
| 16392806 | 10.1021/jm0582625 | KB | 1 |
| 16392806 | 10.1021/jm0582625 | Dictyostelium discoideum | 1 |
| 16392806 | 10.1021/jm0582625 | ADMET | 1 |
| 17329254 | 10.1074/jbc.m607286200 | Hexokinase | 1 |
Data from ChEMBL 36 via Core Engine