Compound Detail
CHEMBL54480
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Basic Information
| ChEMBL ID | CHEMBL54480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDNWVNRVBVUNFS-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
289.2
MW (Da)
1.18
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.96
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.96 | 5.95 | 1100.0 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.18 | 4.18 | 65300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 110.0 | nM | 6.96 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1140.0 | nM | 5.94 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1148.15 | nM | 5.94 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Entamoeba histolytica | IC50 | = | 65300.0 | nM | 4.18 | In vitro growth inhibition against Entamoeba histolytica | 14695831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 3 |
| 14695831 | 10.1021/jm030084x | ADMET | 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 |
Data from ChEMBL 36 via Core Engine