Compound Detail
CHEMBL55464
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Basic Information
| ChEMBL ID | CHEMBL55464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDIWTTKIIXYWHP-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
367.3
MW (Da)
0.99
ALogP
4
HBA
6
HBD
147.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.57
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 8.57 | 7.2567 | 2.7 | 3 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | IC50 | = | 2.692 | nM | 8.57 | Negative logarithm of inhibitory concentration against bone resorption | 12825934 |
| Farnesyl pyrophosphate synthase | Ki | = | 24.0 | nM | 7.62 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 250.0 | nM | 6.6 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 250.0 | nM | 6.6 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 251.19 | nM | 6.6 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Entamoeba histolytica | IC50 | = | 20500.0 | nM | 4.69 | In vitro growth inhibition against Entamoeba histolytica | 14695831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 3 |
| 12825934 | 10.1021/jm030054u | Farnesyl pyrophosphate synthase | 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 | ADMET | 1 |
| 14695831 | 10.1021/jm030084x | Farnesyl pyrophosphate synthase | 1 |
| 12166945 | 10.1021/jm020819i | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine