Detailed information for compound 1614249

Basic information

Technical information
  • TDR Targets ID: 1614249
  • Name: AIDS158520
  • MW: 487.379 | Formula: C13H22N5O11PS
  • H donors: 5 H acceptors: 11 LogP: -2.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])[O-].CCCC[S+](=O)(CCC(P(=O)(O)O)N)N
  • InChi: 1S/C7H19N2O4PS.C6H3N3O7/c1-2-3-5-15(9,13)6-4-7(8)14(10,11)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7H,2-6,8H2,1H3,(H3-,9,10,11,12,13);1-2,10H
  • InChiKey: NAJZRVTYCVMJBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-Amino-3-(amino(butyl)oxido-lambda~4~-sulfanyl)propylphosphonic acid compound with 2,4,6-tris(hydroxy(oxido)amino)phenol (1:1)
  • AIDS-158520
  • NSC669679

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 retinoic acid receptor RXR 0.0429 0.3327 0.3327
Brugia malayi Nuclear hormone receptor-like 1 0.0429 0.3327 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0202 0.1502 0.4515
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0429 0.3327 1
Plasmodium falciparum glutathione reductase 0.0046 0.0241 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0429 0.3327 1
Brugia malayi Nuclear hormone receptor-like 1 0.0226 0.1697 0.5102
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0202 0.1502 0.4515
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0429 0.3327 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0802 0.2083
Echinococcus granulosus thyroid hormone receptor alpha 0.0202 0.1502 0.4515
Brugia malayi Steroid receptor seven-up type 2 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Brugia malayi nuclear hormone receptor family member nhr-6 0.0202 0.1502 0.4515
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0202 0.1502 0.4515
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0429 0.3327 1
Schistosoma mansoni nuclear receptor 0.0202 0.1502 0.1502
Echinococcus granulosus Nuclear hormone receptor HR96 0.0202 0.1502 0.4515
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0429 0.3327 0.3327
Brugia malayi conserved hypotetical protein 0.0202 0.1502 0.4515
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Loa Loa (eye worm) nuclear receptor NHR-67 0.0202 0.1502 0.4278
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0429 0.3327 1
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0802 0.2083
Loa Loa (eye worm) hypothetical protein 0.0226 0.1697 0.489
Loa Loa (eye worm) nuclear hormone receptor 0.0202 0.1502 0.4278
Brugia malayi MH2 domain containing protein 0.0115 0.0802 0.2411
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0202 0.1502 0.1502
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0429 0.3327 0.3327
Toxoplasma gondii thioredoxin reductase 0.0046 0.0241 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0241 0.0723
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0429 0.3327 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0712 0.8837
Onchocerca volvulus Bile acid receptor homolog 0.0429 0.3327 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0202 0.1502 0.4278
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0712 0.8837
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0429 0.3327 1
Echinococcus granulosus ecdysone induced protein 78C 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Brugia malayi tailless protein 0.0202 0.1502 0.4515
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0429 0.3327 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Trypanosoma brucei trypanothione reductase 0.0046 0.0241 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0429 0.3327 0.3327
Onchocerca volvulus 0.0429 0.3327 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.1697 0.489
Brugia malayi ecdysteroid receptor 0.0429 0.3327 1
Brugia malayi Thioredoxin reductase 0.0046 0.0241 0.0723
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0429 0.3327 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0261 0.0385
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0202 0.1502 0.4515
Brugia malayi hypothetical protein 0.0226 0.1697 0.5102
Brugia malayi Nuclear hormone receptor E75 0.0202 0.1502 0.4515
Brugia malayi nuclear receptor RXR 0.0202 0.1502 0.4515
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0226 0.1697 0.489
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0261 0.0783
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0429 0.3327 0.3327
Echinococcus multilocularis ecdysone induced protein 78C 0.0429 0.3327 1
Schistosoma mansoni zinc finger protein 0.0202 0.1502 0.1502
Brugia malayi hypothetical protein 0.0226 0.1697 0.5102
Brugia malayi glutathione reductase 0.0046 0.0241 0.0723
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0429 0.3327 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0241 0.2985
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0429 0.3327 0.3327
Brugia malayi orphan nuclear receptor NR2E1 0.0202 0.1502 0.4515
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0138 0.0414
Brugia malayi steroid hormone receptor 0.0429 0.3327 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0226 0.1697 0.1697
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0429 0.3327 1
Brugia malayi ecdysone receptor 0.0202 0.1502 0.4515
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0429 0.3327 1
Brugia malayi Nuclear hormone receptor E75 0.0202 0.1502 0.4515
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0806 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Brugia malayi hypothetical protein 0.0202 0.1502 0.4515
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0429 0.3327 1
Echinococcus granulosus nuclear receptor nhr 48 0.0202 0.1502 0.4515
Schistosoma mansoni nuclear hormone receptor 0.0202 0.1502 0.1502
Brugia malayi nuclear receptor NHR-67 0.0202 0.1502 0.4515
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0429 0.3327 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0241 0.0322
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0429 0.3327 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0202 0.1502 0.4515
Schistosoma mansoni thyroid hormone receptor 0.0429 0.3327 0.3327
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0806 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0241 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0241 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0429 0.3327 1
Brugia malayi nuclear receptor NHR-88 0.0202 0.1502 0.4515
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0429 0.3327 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0429 0.3327 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0202 0.1502 0.4515
Echinococcus granulosus FTZ F1 alpha 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0429 0.3327 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0202 0.1502 0.4515
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0806 1
Schistosoma mansoni hypothetical protein 0.0033 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0226 0.1697 0.489
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.1697 0.489
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0429 0.3327 1
Brugia malayi nuclear hormone receptor 0.0202 0.1502 0.4515
Schistosoma mansoni thyroid hormone receptor 0.0429 0.3327 0.3327
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0241 0.0723
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0712 0.8837
Schistosoma mansoni nuclear hormone receptor 0.0202 0.1502 0.1502
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0241 1
Schistosoma mansoni coup transcription factor 0.0429 0.3327 0.3327
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0712 0.8837
Schistosoma mansoni nuclear hormone receptor 0.0429 0.3327 0.3327
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0712 0.8837
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0429 0.3327 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0429 0.3327 1
Brugia malayi nuclear hormone receptor 0.0429 0.3327 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0429 0.3327 0.3327
Plasmodium vivax glutathione reductase, putative 0.0046 0.0241 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0429 0.3327 1
Schistosoma mansoni RAR-like nuclear receptor 0.0429 0.3327 0.3327
Loa Loa (eye worm) hypothetical protein 0.0226 0.1697 0.489
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0226 0.1697 0.5102
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0241 0.0322
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0429 0.3327 0.3327
Loa Loa (eye worm) hypothetical protein 0.0048 0.0261 0.0385
Leishmania major trypanothione reductase 0.0046 0.0241 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0429 0.3327 1
Brugia malayi Nuclear hormone receptor-like 1 0.0226 0.1697 0.5102
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0226 0.1697 0.5102
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0429 0.3327 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0429 0.3327 1
Schistosoma mansoni nuclear receptor 0.0202 0.1502 0.1502
Brugia malayi hypothetical protein 0.0202 0.1502 0.4515
Echinococcus multilocularis FTZ F1 alpha 0.0429 0.3327 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0712 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0806 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0429 0.3327 1
Brugia malayi nuclear receptor NHR-88 0.0429 0.3327 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0202 0.1502 0.4515
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0226 0.1697 0.1697
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0429 0.3327 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0202 0.1502 0.4515
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0202 0.1502 0.4515
Schistosoma mansoni nuclear receptor nhr-48 0.0202 0.1502 0.1502
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0429 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1502 0.4278
Loa Loa (eye worm) hypothetical protein 0.0429 0.3327 1
Brugia malayi nuclear receptor RXR 0.0226 0.1697 0.5102
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0261 0.0783
Echinococcus multilocularis nuclear receptor nhr 48 0.0202 0.1502 0.4515
Loa Loa (eye worm) steroid hormone receptor 0.0429 0.3327 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0429 0.3327 1
Loa Loa (eye worm) DR-78 0.0202 0.1502 0.4278
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0429 0.3327 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.612 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.035 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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