Compound Detail
CHEMBL100483
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Basic Information
| ChEMBL ID | CHEMBL100483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMTRPEYMFKONLX-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
347.0
MW (Da)
0.89
ALogP
4
HBA
5
HBD
140.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.85
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.4 | 4.4 | 39500.0 | 2 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 140.0 | nM | 6.85 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1412.54 | nM | 5.85 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Trypanosoma brucei rhodesiense | IC50 | = | 39500.0 | nM | 4.4 | In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... | 12086478 |
| Trypanosoma brucei rhodesiense | IC50 | = | 39810.72 | nM | 4.4 | Predicted pIC50 against Trypomastigotes Brucei rhodesiense. | 12086478 |
| Entamoeba histolytica | IC50 | = | 44000.0 | nM | 4.36 | Antimicrobial activity against Entamoeba histolytica | 20185316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 3 |
| 17149863 | 10.1021/jm060492b | Escherichia coli | 3 |
| 12086478 | 10.1021/jm0102809 | Trypanosoma brucei rhodesiense | 2 |
| 17474756 | 10.1021/jf0701032 | Pyrroline-5-carboxylate reductase | 2 |
| 12086478 | 10.1021/jm0102809 | KB | 1 |
| 12086478 | 10.1021/jm0102809 | ADMET | 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