Compound Detail
CHEMBL55779
(DICYCLOHEXYLAMINO)METHYLENEDIPHOSPHONIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL55779 |
| Name | (DICYCLOHEXYLAMINO)METHYLENEDIPHOSPHONIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPSYRTULPWRBLU-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.3
MW (Da)
2.59
ALogP
3
HBA
4
HBD
118.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.82
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL1782 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 4.82 | 4.82 | 15000.0 | 2 |
| HFF CHEMBL614071 | IC50 | 4.38 | 4.38 | 42050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 1500.0 | nM | 5.82 | Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity against farnesyl Pyrophosphate Synthase was determined | 14613320 |
| Farnesyl pyrophosphate synthase | IC50 | = | 15135.61 | nM | 4.82 | Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... | 14613320 |
| HFF | IC50 | = | 42050.0 | nM | 4.38 | In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... | 15857119 |
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 |
| 15857119 | 10.1021/jm040132t | HFF | 1 |
| 15857119 | 10.1021/jm040132t | KB | 1 |
| 15857119 | 10.1021/jm040132t | 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