Compound Detail
CHEMBL56254
(HEXYLAMINO)METHYLENEDIPHOSPHONIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL56254 |
| Name | (HEXYLAMINO)METHYLENEDIPHOSPHONIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXLZYKHQCOQILT-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
275.2
MW (Da)
0.80
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.77
Ki 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.77 | 5.765 | 1700.0 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL3693 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.25 | 4.245 | 56500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 170.0 | nM | 6.77 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1720.0 | nM | 5.76 | Inhibitory activity against Leishmania major Farnesyl diphosphate synthase | 14695831 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1737.8 | nM | 5.76 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn... | 12014956 |
| Plasmodium falciparum | IC50 | = | 56500.0 | nM | 4.25 | In vitro growth inhibition against Plasmodium falciparum | 14695831 |
| Plasmodium falciparum | IC50 | = | 57000.0 | nM | 4.24 | Antimicrobial activity against Plasmodium falciparum | 20185316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613320 | 10.1021/jm0302344 | Farnesyl pyrophosphate synthase | 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 |
| 12014956 | 10.1021/jm010412y | Geranylgeranyl pyrophosphate synthase | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Entamoeba histolytica | 1 |
| 31296439 | 10.1016/j.bmc.2019.07.004 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine