Detailed information for compound 343950

Basic information

Technical information
  • TDR Targets ID: 343950
  • Name: [[[(1S)-1-naphthalen-1-ylethyl]amino]-phospho nomethyl]phosphonic acid
  • MW: 345.225 | Formula: C13H17NO6P2
  • H donors: 5 H acceptors: 6 LogP: -2.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](c1cccc2c1cccc2)NC(P(=O)(O)O)P(=O)(O)O
  • InChi: 1S/C13H17NO6P2/c1-9(14-13(21(15,16)17)22(18,19)20)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13-14H,1H3,(H2,15,16,17)(H2,18,19,20)/t9-/m0/s1
  • InChiKey: MGNVIMQLZSTUGX-VIFPVBQESA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [[[(1S)-1-(1-naphthyl)ethyl]amino]-phosphono-methyl]phosphonic acid
  • [[[(1S)-1-(1-naphthalenyl)ethyl]amino]-phosphonomethyl]phosphonic acid
  • [[[(1S)-1-naphthalen-1-ylethyl]amino]-phosphono-methyl]phosphonic acid
  • [[[(1S)-1-(1-naphthyl)ethyl]amino]-phosphonomethyl]phosphonic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0165 0.0602 0.059
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0236 0.1142 0.3198
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0165 0.0602 0.059
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0282 0.1499 0.4211
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Onchocerca volvulus 0.019 0.0791 0.3897
Schistosoma mansoni egf-like domain protein 0.0282 0.1499 0.5726
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0165 0.0602 0.1077
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0165 0.0602 0.2826
Loa Loa (eye worm) ACC-1 protein 0.0165 0.0602 0.167
Onchocerca volvulus 0.019 0.0791 0.3897
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Echinococcus granulosus Tolloid protein 1 0.0361 0.2099 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.1608 0.4519
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0805 0.5484 1
Echinococcus multilocularis c4b binding protein beta chain 0.019 0.0791 0.1422
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0165 0.0602 0.1077
Echinococcus granulosus nAChR subunit 0.0165 0.0602 0.2826
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0098 0.0093 0.008
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0236 0.1142 0.2063
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Echinococcus granulosus nAChR subunit 0.0098 0.0093 0.0385
Brugia malayi Calcium binding EGF domain containing protein 0.0089 0.0025 0.0012
Onchocerca volvulus 0.019 0.0791 0.3897
Echinococcus granulosus C type lectin domian containing protein 0.019 0.0791 0.3731
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.0073 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0165 0.0602 0.059
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0165 0.0602 0.2826
Onchocerca volvulus 0.0165 0.0602 0.2952
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0165 0.0602 0.167
Echinococcus multilocularis serotonin receptor 0.0297 0.1608 0.2915
Leishmania major C-8 sterol isomerase-like protein 0.036 0.2093 1
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Brugia malayi Calcium binding EGF domain containing protein 0.0282 0.1499 0.1488
Brugia malayi Trypsin family protein 0.0349 0.201 0.1999
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0165 0.0602 0.059
Echinococcus granulosus glycine receptor subunit alpha 1 0.0165 0.0602 0.2826
Echinococcus granulosus laminin 0.0282 0.1499 0.7127
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0098 0.0093 0.008
Onchocerca volvulus 0.019 0.0791 0.3897
Loa Loa (eye worm) hypothetical protein 0.0089 0.0025 0.0033
Loa Loa (eye worm) hypothetical protein 0.0349 0.201 0.5657
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0165 0.0602 0.059
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.0073 1
Schistosoma mansoni neurotransmitter gated ion channel 0.0098 0.0093 0.0309
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0098 0.0093 0.0309
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0165 0.0602 0.227
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0236 0.1142 0.2063
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Onchocerca volvulus 0.0349 0.201 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.201 0.5657
Loa Loa (eye worm) hypothetical protein 0.0297 0.1608 0.4519
Echinococcus multilocularis glycine receptor subunit beta 0.0165 0.0602 0.1077
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0098 0.0093 0.0309
Echinococcus granulosus glycine receptor subunit beta 0.0165 0.0602 0.2826
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0341 0.1946 0.7447
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0341 0.1946 0.1936
Brugia malayi Sushi domain 0.019 0.0791 0.0779
Brugia malayi Fibulin-1 precursor 0.0282 0.1499 0.1488
Onchocerca volvulus Putative nachr subunit 0.0236 0.1142 0.5653
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Brugia malayi excitatory GABA receptor EXP-1A 0.0165 0.0602 0.059
Echinococcus multilocularis fibrillin 1 0.0282 0.1499 0.2717
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0282 0.1499 0.4211
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0098 0.0093 0.008
Onchocerca volvulus Arrow homolog 0.0282 0.1499 0.7444
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0165 0.0602 0.1077
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Loa Loa (eye worm) hypothetical protein 0.0361 0.2099 0.5909
Plasmodium vivax apical sushi protein, putative 0.019 0.0791 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0236 0.1142 0.5412
Toxoplasma gondii calcium binding egf domain-containing protein 0.0282 0.1499 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0165 0.0602 0.059
Loa Loa (eye worm) hypothetical protein 0.0236 0.1142 0.3198
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.0073 1
Onchocerca volvulus 0.019 0.0791 0.3897
Trypanosoma cruzi C-8 sterol isomerase, putative 0.036 0.2093 1
Brugia malayi Cation transporter family protein 0.0236 0.1142 0.113
Echinococcus multilocularis nAChR subunit 0.0098 0.0093 0.0147
Onchocerca volvulus 0.0236 0.1142 0.5653
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Echinococcus granulosus glycine receptor subunit alpha 1 0.0165 0.0602 0.2826
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0236 0.1142 0.2063
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0165 0.0602 0.227
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0165 0.0602 0.059
Echinococcus multilocularis glycine receptor subunit beta 0.0165 0.0602 0.1077
Loa Loa (eye worm) ACC-1 protein 0.0165 0.0602 0.167
Loa Loa (eye worm) hypothetical protein 0.0282 0.1499 0.4211
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.0073 1
Loa Loa (eye worm) hypothetical protein 0.036 0.2093 0.5892
Loa Loa (eye worm) GABA receptor subunit 0.0098 0.0093 0.0227
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0361 0.2099 0.8034
Loa Loa (eye worm) hypothetical protein 0.0236 0.1142 0.3198
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Onchocerca volvulus Putative cubilin 0.0089 0.0025 0.0058
Onchocerca volvulus 0.0165 0.0602 0.2952
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0349 0.201 0.7691
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0165 0.0602 0.059
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0361 0.2099 0.5909
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0165 0.0602 0.059
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0165 0.0602 0.2826
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Loa Loa (eye worm) hypothetical protein 0.02 0.087 0.2426
Onchocerca volvulus 0.0098 0.0093 0.0402
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Echinococcus multilocularis Tolloid protein 1 0.0361 0.2099 0.3812
Loa Loa (eye worm) hypothetical protein 0.0184 0.075 0.2089
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0165 0.0602 0.167
Loa Loa (eye worm) hypothetical protein 0.0341 0.1946 0.5477
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.019 0.0791 0.2204
Onchocerca volvulus 0.019 0.0791 0.3897
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Loa Loa (eye worm) hypothetical protein 0.0282 0.1499 0.4211
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0165 0.0602 0.1077
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0165 0.0602 0.059
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Loa Loa (eye worm) LGC-31 protein 0.0165 0.0602 0.167
Echinococcus multilocularis serotonin receptor 0.0297 0.1608 0.2915
Onchocerca volvulus 0.0098 0.0093 0.0402
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0165 0.0602 0.2826
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0165 0.0602 0.1077
Brugia malayi GCC2 and GCC3 family protein 0.02 0.087 0.0858
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0282 0.1499 0.1488
Onchocerca volvulus 0.0236 0.1142 0.5653
Loa Loa (eye worm) hypothetical protein 0.0304 0.1665 0.4679
Loa Loa (eye worm) hypothetical protein 0.0282 0.1499 0.4211
Brugia malayi Cation transporter family protein 0.0165 0.0602 0.059
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0236 0.1142 0.4348
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Onchocerca volvulus 0.0165 0.0602 0.2952
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0236 0.1142 0.5412
Echinococcus multilocularis laminin 0.0282 0.1499 0.2717
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Trypanosoma brucei C-8 sterol isomerase, putative 0.036 0.2093 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0428 0.2609 1
Loa Loa (eye worm) hypothetical protein 0.0551 0.3543 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Onchocerca volvulus 0.019 0.0791 0.3897
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Brugia malayi pregnancy-associated plasma protein-A 0.019 0.0791 0.0779
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0236 0.1142 0.113
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0165 0.0602 0.167
Schistosoma mansoni c4b-binding protein beta chain 0.019 0.0791 0.2997
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0161 0.0577 0.2172
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0236 0.1142 0.4348
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0165 0.0602 0.059
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0165 0.0602 0.059
Entamoeba histolytica hypothetical protein 0.0098 0.0093 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Echinococcus multilocularis nAChR subunit 0.0165 0.0602 0.1077
Echinococcus granulosus c4b binding protein beta chain 0.019 0.0791 0.3731
Plasmodium falciparum apical sushi protein 0.019 0.0791 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0098 0.0093 0.008
Loa Loa (eye worm) hypothetical protein 0.0341 0.1946 0.5477
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0165 0.0602 0.059
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0165 0.0602 0.1077
Echinococcus multilocularis C type lectin domian containing protein 0.019 0.0791 0.1422
Echinococcus granulosus glycine receptor subunit alpha 1 0.0165 0.0602 0.2826
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0165 0.0602 0.227
Brugia malayi Cation transporter family protein 0.0165 0.0602 0.059
Echinococcus granulosus glycine receptor subunit beta 0.0165 0.0602 0.2826
Onchocerca volvulus 0.019 0.0791 0.3897
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Toxoplasma gondii rhoptry neck protein RON9 0.019 0.0791 0.5235
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Onchocerca volvulus 0.019 0.0791 0.3897
Onchocerca volvulus 0.019 0.0791 0.3897
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Brugia malayi hypothetical protein 0.019 0.0791 0.0779
Toxoplasma gondii calcium binding egf domain-containing protein 0.0282 0.1499 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0165 0.0602 0.167
Loa Loa (eye worm) hypothetical protein 0.019 0.0791 0.2204
Loa Loa (eye worm) hypothetical protein 0.0169 0.0633 0.1755
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0165 0.0602 0.1077
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0165 0.0602 0.227
Onchocerca volvulus 0.0267 0.1379 0.6842
Brugia malayi ERG2 and Sigma1 receptor like protein 0.036 0.2093 0.2082
Loa Loa (eye worm) hypothetical protein 0.0165 0.0602 0.167
Echinococcus granulosus biogenic amine 5HT receptor 0.0297 0.1608 0.7647
Toxoplasma gondii rhoptry neck protein RON1 0.019 0.0791 0.5235
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0165 0.0602 0.2826
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0165 0.0602 0.059
Loa Loa (eye worm) hypothetical protein 0.0236 0.1142 0.3198
Onchocerca volvulus 0.0236 0.1142 0.5653
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0165 0.0602 0.059
Schistosoma mansoni biogenic amine (5HT) receptor 0.0297 0.1608 0.6144
Loa Loa (eye worm) hypothetical protein 0.0098 0.0093 0.0227
Schistosoma mansoni nAChR subunit 0.0165 0.0602 0.227
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0236 0.1142 0.5412
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0165 0.0602 0.167

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -3.52 Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (functional) = 7 uM Cytotoxicity to Dictyostelium discoideum ChEMBL. 16392806
IC50 (functional) = 7 uM Cytotoxicity to Dictyostelium discoideum ChEMBL. 16392806
IC50 (binding) = 49.7 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (binding) = 49.7 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (functional) = 55.06 uM In vitro inhibitory concentration against the growth of Toxoplasma gondii in human foreskin fibroblast monolayer cells (HFF cells) ChEMBL. 15857119
IC50 (binding) >= 300 uM Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (binding) >= 300 uM Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
LD50 (functional) 0 Cytotoxicity in human nasopharyngeal carcinoma KB cell line ChEMBL. 16392806
Log IC50 (binding) = 3.52 Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
Ratio LD50/IC50 (functional) 0 Therapeutic index TI=LD50(KB)/IC50(TcHK) ChEMBL. 16392806

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Dictyostelium discoideum ChEMBL23 16392806

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.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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