Detailed information for compound 1603773

Basic information

Technical information
  • TDR Targets ID: 1603773
  • Name: 2-amino-4-(2-fluoroethylsulfanyl)butanoic aci d
  • MW: 181.228 | Formula: C6H12FNO2S
  • H donors: 2 H acceptors: 2 LogP: -2.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(C(=O)O)CCSCCF
  • InChi: 1S/C6H12FNO2S/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,8H2,(H,9,10)
  • InChiKey: CSFLEMJGXABSEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-4-(2-fluoroethylthio)butanoic acid
  • 2-amino-4-(2-fluoroethylthio)butyric acid
  • NCI60_013579
  • AIDS-137092
  • AIDS137092
  • NSC640645
  • S-(2-Fluoroethyl)homocysteine

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 nuclear hormone receptor 0.0011 0.0066 0.0086
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0066 0.0086
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0043 0.0056
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0066 0.0086
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0705 0.7744 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0066 0.0086
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0137 0.0177
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0065 0.0084
Brugia malayi Pre-SET motif family protein 0.0034 0.0319 0.0412
Brugia malayi steroid hormone receptor 0.0011 0.0066 0.0086
Echinococcus granulosus cpg binding protein 0.0034 0.0317 0.041
Brugia malayi ecdysteroid receptor 0.0011 0.0066 0.0086
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0066 0.0086
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0705 0.7744 1
Entamoeba histolytica hypothetical protein 0.0705 0.7744 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0319 0.0239
Echinococcus multilocularis dUTP pyrophosphatase 0.0705 0.7744 0.7744
Onchocerca volvulus Huntingtin homolog 0.0137 0.1461 0.5059
Schistosoma mansoni hypothetical protein 0.019 0.2043 0.2638
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0066 0.0066
Brugia malayi MH1 domain containing protein 0.0009 0.0042 0.0054
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0254 0.0153
Onchocerca volvulus 0.0032 0.0297 0.1029
Brugia malayi hypothetical protein 0.0018 0.0143 0.0184
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0137 0.0177
Brugia malayi CXXC zinc finger family protein 0.0032 0.0297 0.0384
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0705 0.7744 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0066 0.0086
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0066 0.0086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0066 0.0086
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0042 0.0054
Brugia malayi MH2 domain containing protein 0.0009 0.0042 0.0054
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0066 0.0086
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0066 0.0086
Loa Loa (eye worm) hypothetical protein 0.0006 0.0007 0.0009
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0066 0.0086
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0245 0.265 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0705 0.7744 1
Brugia malayi nuclear hormone receptor 0.0011 0.0066 0.0086
Entamoeba histolytica hypothetical protein 0.0461 0.5035 0.4682
Echinococcus granulosus smad 0.0009 0.0042 0.0054
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0705 0.7744 1
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0245 0.265 0.5
Onchocerca volvulus 0.0034 0.0319 0.1105
Leishmania major hypothetical protein, conserved 0.0028 0.0254 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0137 0.0137
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0007 0.0009
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0042 0.0042
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0066 0.0086
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0066 0.0086
Echinococcus granulosus geminin 0.019 0.2043 0.2638
Brugia malayi hypothetical protein 0.0137 0.1461 0.1886
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.1422 0.1836
Brugia malayi hypothetical protein 0.0265 0.2874 0.3711
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0705 0.7744 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0066 0.0086
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0066 0.0086
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0007 0.0009
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0705 0.7744 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0705 0.7744 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0042 0.0054
Onchocerca volvulus 0.0054 0.0539 0.1868
Schistosoma mansoni cpg binding protein 0.0034 0.0317 0.041
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0066 0.0086
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0066 0.0086
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0066 0.0086
Loa Loa (eye worm) hypothetical protein 0.0265 0.2874 0.3711
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0081 0.0081
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0066 0.0066
Brugia malayi hypothetical protein 0.0028 0.0254 0.0327
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0042 0.0042
Schistosoma mansoni coup transcription factor 0.0011 0.0066 0.0086
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0066 0.0086
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0137 0.0137
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0254 1
Brugia malayi MH2 domain containing protein 0.0009 0.0042 0.0054
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0245 0.265 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.1422 0.1836
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0066 0.0086
Echinococcus granulosus survival motor neuron protein 1 0.0265 0.2874 0.3711
Loa Loa (eye worm) hypothetical protein 0.0006 0.0007 0.0009
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0066 0.0086
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.071 0.0917
Loa Loa (eye worm) Smad1 0.0009 0.0042 0.0054
Schistosoma mansoni cpg binding protein 0.0034 0.0317 0.041
Schistosoma mansoni hypothetical protein 0.019 0.2043 0.2638
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0298 0.0384
Schistosoma mansoni cpg binding protein 0.0032 0.0297 0.0384
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0705 0.7744 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0043 0.0043
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0254 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0539 0.0696
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Echinococcus multilocularis Smad4 0.0009 0.0042 0.0042
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0066 0.0066
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0066 0.0086
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0066 0.0086
Brugia malayi hypothetical protein 0.0006 0.0007 0.0009
Brugia malayi nuclear receptor RXR 0.0006 0.0007 0.0009
Toxoplasma gondii histone lysine methyltransferase SET1 0.0062 0.0629 0.0648
Entamoeba histolytica hypothetical protein 0.0705 0.7744 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0066 0.0086
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0043 0.0043
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0066 0.0086
Brugia malayi MH2 domain containing protein 0.0134 0.1422 0.1836
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0066 0.0229
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0254 0.0153
Trichomonas vaginalis set domain proteins, putative 0.0266 0.2887 0.371
Loa Loa (eye worm) hypothetical protein 0.0006 0.0007 0.0009
Loa Loa (eye worm) hypothetical protein 0.0006 0.0007 0.0009
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0319 0.0412
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0066 0.0086
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0066 0.0086
Schistosoma mansoni smad1 5 8 and 0.0009 0.0042 0.0054
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0319 0.0412
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0066 0.0086
Plasmodium vivax SET domain protein, putative 0.0034 0.0319 0.0239
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0319 0.0319
Brugia malayi dUTP diphosphatase 0.0705 0.7744 1
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0066 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0066 0.0086
Echinococcus multilocularis geminin 0.019 0.2043 0.2043
Schistosoma mansoni Smad4 0.0009 0.0042 0.0054
Schistosoma mansoni smad 0.0009 0.0042 0.0054
Schistosoma mansoni smad1 5 8 and 0.0009 0.0042 0.0054
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0319 0.0412
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0066 0.0086
Echinococcus multilocularis survival motor neuron protein 1 0.0265 0.2874 0.2874
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0066 0.0086
Echinococcus multilocularis cpg binding protein 0.0034 0.0317 0.0317
Loa Loa (eye worm) dUTP diphosphatase 0.0705 0.7744 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0066 0.0066
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0705 0.7744 1
Echinococcus multilocularis smad 0.0009 0.0042 0.0042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0066 0.0086
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0137 0.0137
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0066 0.0066
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0042 0.0054
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0028 0.0254 0.0327
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0705 0.7744 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0254 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0319 0.0412
Onchocerca volvulus Huntingtin homolog 0.0137 0.1461 0.5059
Entamoeba histolytica hypothetical protein 0.0461 0.5035 0.4682
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0042 0.0054
Loa Loa (eye worm) hypothetical protein 0.0137 0.1461 0.1886
Echinococcus granulosus Smad4 0.0009 0.0042 0.0054
Onchocerca volvulus 0.0011 0.0066 0.0229
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0042 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0066 0.0086
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0066 0.0066
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0066 0.0086
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0065 0.0084
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0066 0.0086
Schistosoma mansoni survival motor neuron protein 0.0054 0.0539 0.0696
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Brugia malayi nuclear receptor NHR-88 0.0011 0.0066 0.0086
Schistosoma mansoni smad1 5 8 and 0.0009 0.0042 0.0054
Brugia malayi MH1 domain containing protein 0.0009 0.0042 0.0054
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0137 0.0177
Brugia malayi Smad1 0.0009 0.0042 0.0054
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0319 0.0412
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0007 0.0009
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0137 0.0137
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0066 0.0086
Brugia malayi Pre-SET motif family protein 0.0234 0.253 0.3267
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0007 0.0009
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0066 0.0086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0066 0.0086
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0043 0.0056
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0066 0.0086
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0705 0.7744 1
Schistosoma mansoni hypothetical protein 0.0013 0.0081 0.0105
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0066 0.0086
Loa Loa (eye worm) hypothetical protein 0.0006 0.0007 0.0009
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0066 0.0066
Brugia malayi isocitrate dehydrogenase 0.0018 0.0137 0.0177
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0066 0.0086
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0066 0.0086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0066 0.0086
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0043 0.0056
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0705 0.7744 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0006 0.0006 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0086
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0007 0.0009
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0254 0.0153
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0066 0.0086
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0297 0.0384
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0081 0.0105
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0137 0.0177
Onchocerca volvulus 0.0266 0.2887 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0066 0.0229
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0137 0.0137
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0063 0.0082
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0245 0.265 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0066 0.0086
Schistosoma mansoni hypothetical protein 0.0054 0.0539 0.0696
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0319 0.0412
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0065 0.0065
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0705 0.7744 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0007 0.0009
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0066 0.0066
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0066 0.0066
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0319 0.0319
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.253 0.3267
Echinococcus granulosus dUTP pyrophosphatase 0.0705 0.7744 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0254 0.0153
Loa Loa (eye worm) hypothetical protein 0.0137 0.1461 0.1886
Brugia malayi hypothetical protein 0.0006 0.0007 0.0009

Activities

Activity type Activity value Assay description Source 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 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 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 SF-539 Central Nervous System 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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