Compound Detail
CHEMBL54747
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Basic Information
| ChEMBL ID | CHEMBL54747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVPPATHVDSBURI-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
346.3
MW (Da)
2.76
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.17
Ki 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.17 | 5.17 | 6760.8 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 5.17 | 5.17 | 6750.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.92 | 4.915 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 650.0 | nM | 6.19 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 6750.0 | nM | 5.17 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 6800.0 | nM | 5.17 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 6760.83 | nM | 5.17 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Entamoeba histolytica | IC50 | = | 12000.0 | nM | 4.92 | Antimicrobial activity against Entamoeba histolytica | 20185316 |
| Entamoeba histolytica | IC50 | = | 12400.0 | nM | 4.91 | In vitro growth inhibition against Entamoeba histolytica | 14695831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 3 |
| 17149863 | 10.1021/jm060492b | Escherichia coli | 3 |
| 14695831 | 10.1021/jm030084x | Entamoeba histolytica | 1 |
| 14695831 | 10.1021/jm030084x | Plasmodium falciparum | 1 |
| 14695831 | 10.1021/jm030084x | KB | 1 |
| 14695831 | 10.1021/jm030084x | ADMET | 1 |
| 14695831 | 10.1021/jm030084x | Farnesyl pyrophosphate synthase | 1 |
| 14695831 | 10.1021/jm030084x | Unchecked | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine