Compound Detail
CHEMBL54926
(CYCLOBUTYLAMINO)METHYLENEDIPHOSPHONIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL54926 |
| Name | (CYCLOBUTYLAMINO)METHYLENEDIPHOSPHONIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNLQCNUHOMXEEC-UHFFFAOYSA-N |
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
245.1
MW (Da)
-0.23
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.49
Ki 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.49 | 5.485 | 3235.9 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.25 | 4.25 | 56000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 310.0 | nM | 6.51 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 3235.94 | nM | 5.49 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Unchecked | IC50 | = | 56000.0 | nM | 4.25 | Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... | 14711309 |
| Unchecked | IC50 | = | 56234.13 | nM | 4.25 | pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... | 14711309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711309 | 10.1021/jm0303709 | Unchecked | 4 |
| 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 |
| 15857119 | 10.1021/jm040132t | HFF | 1 |
| 15857119 | 10.1021/jm040132t | KB | 1 |
| 15857119 | 10.1021/jm040132t | ADMET | 1 |
| 17149863 | 10.1021/jm060492b | Escherichia coli | 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