Detailed information for compound 997477
Basic information
Technical information
- Name: Unnamed compound
- MW: 423.378 | Formula: C17H31NO7P2
-
H donors: 4
H acceptors: 6
LogP: 1.9
Rotable bonds: 14
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)[O-]
- InChi: 1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)
- InChiKey: QYJHUOZDBUEKQC-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | geranylgeranyl diphosphate synthase 1 | Starlite/ChEMBL | References |
| Homo sapiens | farnesyl diphosphate synthase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | geranylgeranyl pyrophosphate synthase, putative | geranylgeranyl diphosphate synthase 1 | 300 aa | 317 aa | 21.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0.01 % | Antiplasmodial activity against 5 X 10'6 blood stream Plasmodium berghei NK65 infected in 12 wk old C57BL/6 mouse assessed as parasitemia at 1.5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 and 2 postinfection for 5 days by microscopic analysis | ChEMBL. | 20457823 |
| Activity (functional) | = 3 day | Antiplasmodial activity against Plasmodium berghei NK65 infected in 12 wk old C57BL/6 mouse assessed as prepatent period at 0.5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 postinfection for 4 days by microscopic analysis | ChEMBL. | 20457823 |
| Activity (functional) | = 4 day | Antiplasmodial activity against 5 X 10'6 blood stream Plasmodium berghei NK65 infected in 12 wk old C57BL/6 mouse assessed as delay in prepatent period at 1.5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 and 2 postinfection for 5 days by microscopic analysis | ChEMBL. | 20457823 |
| Activity (functional) | = 5 day | Antiplasmodial activity against 5 X 10'6 blood stream Plasmodium berghei NK65 infected in 12 wk old C57BL/6 mouse assessed as prepatent period at 1.5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 and 2 postinfection for 5 days by microscopic analysis | ChEMBL. | 20457823 |
| Activity (functional) | > 28 day | Antiplasmodial activity against Plasmodium berghei NK65 infected in 12 wk old BALB/c mouse assessed as prepatent period at 5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 and 2 postinfection for 2 days by microscopic analysis | ChEMBL. | 20457823 |
| Activity (functional) | > 28 day | Antiplasmodial activity against Plasmodium berghei NK65 infected in 12 wk old C57BL/6 mouse assessed as prepatent period at 1.5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 and 2 postinfection for 5 days by microscopic analysis | ChEMBL. | 20457823 |
| Activity (functional) | > 28 day | Antiplasmodial activity against 3000 Plasmodium berghei NK65 liver stage sporozoites infected in 12 wk old C57BL/6 mouse assessed as delay in prepatent period at 1.5 mg/kg, ip administered once daily via a regimen of day 2, 1 pre-infection, on the day of infection followed by day 1 and 2 postinfection for 5 days by microscopic analysis | ChEMBL. | 20457823 |
| IC50 (binding) | Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [3H]IPP and GPP as substrate measured after 20 mins by liquid scintillation counting | ChEMBL. | 22390415 | |
| IC50 (binding) | = 6.6 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | ChEMBL. | 18800762 |
| IC50 (binding) | = 0.25 mM | Inhibition of human GGPPS | ChEMBL. | 20457823 |
| IC50 (binding) | = 100 nM | Inhibition of human FPPS using FPP and [3H]-IPP as substrate incubated for 30 mins prior to substrate addition measured after 20 mins by scintillation counting | ChEMBL. | 22390415 |
| IC50 (binding) | = 100 nM | Inhibition of human FPPS using GPP and [3H]IPP as substrate by scintillation counting | ChEMBL. | 22884353 |
| IC50 (functional) | = 100 nM | Growth inhibition of human MDA-MB-231 cells | ChEMBL. | 21780776 |
| IC50 (binding) | = 280 nM | Inhibition of human recombinant GGPPS using [14C]-IPP as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by scintillation counting | ChEMBL. | 22390415 |
| IC50 (binding) | = 280 nM | Inhibition of human recombinant GGPS using [14C]-IPP as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by scintillation counting | ChEMBL. | 22884353 |
| IC50 (functional) | = 590 nM | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2mef assessed as suppression of parasitemia by microscopic analysis | ChEMBL. | 20457823 |
| IC50 (functional) | = 670 nM | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as suppression of parasitemia by microscopic analysis | ChEMBL. | 20457823 |
| IC50 (binding) | = 0.28 uM | Inhibition of human recombinant geranylgeranyl diphosphate synthase | ChEMBL. | 18800762 |
| IC50 (functional) | = 10 uM | Antimalarial activity against Plasmodium berghei NK65 infected in human HepG2 cells after 48 hrs by RT-PCR | ChEMBL. | 20457823 |
| Ki (binding) | = 0.0069 mM | Inhibition of human GGPPS | ChEMBL. | 20457823 |
| TC50 (ADMET) | = 2 mM | Cytotoxicity against human HepG2 cells after 22 hrs | ChEMBL. | 20457823 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium berghei | ChEMBL23 | 20457823 | |
| Homo sapiens | ChEMBL23 | 21780776 | |
| Plasmodium falciparum | ChEMBL23 | 20457823 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL494897
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.