Detailed information for compound 1115393

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.352 | Formula: C8H19N2O2PS2
  • H donors: 3 H acceptors: 2 LogP: -2.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCCNC(=S)P(=O)(C(CC)N)O
  • InChi: 1S/C8H19N2O2PS2/c1-3-7(9)13(11,12)8(14)10-5-4-6-15-2/h7H,3-6,9H2,1-2H3,(H,10,14)(H,11,12)
  • InChiKey: ZFBPWQLWWOIAJN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0038 0.0055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0409 0.0372
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0151 0.0268
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0409 0.0372
Loa Loa (eye worm) hypothetical protein 0.0054 0.0498 0.1133
Mycobacterium ulcerans beta-lactamase 0.0035 0.0244 1
Schistosoma mansoni hypothetical protein 0.0171 0.2142 0.2112
Echinococcus granulosus tar DNA binding protein 0.0325 0.4284 0.4262
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0244 0.1845
Loa Loa (eye worm) hypothetical protein 0.0025 0.0098 0.0196
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.1154 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0208
Loa Loa (eye worm) hypothetical protein 0.0035 0.0244 0.0537
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0325 0.4284 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0244 0.0841
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.1154 0.2669
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.0793 0.0758
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.1154 0.1121
Onchocerca volvulus 0.0035 0.0244 0.1335
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0038 0.0131
Schistosoma mansoni kinase 0.0051 0.0464 0.0428
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0244 0.1845
Echinococcus granulosus intermediate filament protein 0.0054 0.0498 0.0462
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.1154 0.1121
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0112 0.0074
Schistosoma mansoni tar DNA-binding protein 0.0325 0.4284 0.4262
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0103 0.3879
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0244 0.0841
Trichomonas vaginalis esterase, putative 0.0035 0.0244 0.1845
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0244 0.0207
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0151 0.0321
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0244 0.0841
Loa Loa (eye worm) hypothetical protein 0.0101 0.1156 0.2673
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0244 0.0841
Mycobacterium tuberculosis Conserved protein 0.0035 0.0244 0.0841
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0103 0.3879
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0244 0.0207
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.1154 0.9984
Loa Loa (eye worm) hypothetical protein 0.0035 0.0244 0.0537
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0103 0.0587
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0409 0.0372
Schistosoma mansoni lamin 0.0054 0.0498 0.0462
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0244 1
Mycobacterium ulcerans hypothetical protein 0.0035 0.0244 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0409 0.0372
Onchocerca volvulus 0.0035 0.0244 0.1335
Entamoeba histolytica hypothetical protein 0.0075 0.0793 0.6766
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.1154 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0244 0.0841
Mycobacterium ulcerans lipase LipD 0.0035 0.0244 1
Brugia malayi hypothetical protein 0.0075 0.0793 0.1779
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0498 0.1133
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0244 1
Schistosoma mansoni cellular tumor antigen P53 0.0101 0.1156 0.1122
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0112 0.0074
Schistosoma mansoni hypothetical protein 0.0075 0.0793 0.0758
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0244 0.1845
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0103 0.0154
Brugia malayi TAR-binding protein 0.0325 0.4284 1
Schistosoma mansoni tar DNA-binding protein 0.0325 0.4284 0.4262
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0208
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0103 0.0357
Echinococcus multilocularis tumor protein p63 0.0688 0.9347 0.9345
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0103 0.0587
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0433 0.0931
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0433 0.0981
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0038 0.0131
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0446 0.3654
Loa Loa (eye worm) hypothetical protein 0.0035 0.0244 0.0537
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Trypanosoma brucei polo-like protein kinase 0.0101 0.1154 1
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0446 0.3654
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0103 0.0154
Schistosoma mansoni lamin 0.0054 0.0498 0.0462
Onchocerca volvulus 0.0054 0.0498 0.3753
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0103 0.0587
Mycobacterium tuberculosis Conserved protein 0.0035 0.0244 0.0841
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0244 1
Brugia malayi RNA recognition motif domain containing protein 0.0325 0.4284 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0103 0.0587
Onchocerca volvulus 0.0101 0.1156 1
Echinococcus multilocularis lamin dm0 0.0054 0.0498 0.0462
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0103 0.0587
Entamoeba histolytica hypothetical protein 0.0075 0.0793 0.6766
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.0793 0.0758
Echinococcus granulosus lamin 0.0054 0.0498 0.0462
Loa Loa (eye worm) hypothetical protein 0.0021 0.0038 0.0055
Loa Loa (eye worm) hypothetical protein 0.0025 0.0098 0.0196
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.1154 1
Loa Loa (eye worm) RNA binding protein 0.0325 0.4284 1
Leishmania major hypothetical protein, conserved 0.0035 0.0244 0.1845
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0103 0.0587
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.1154 0.1121
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0014 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.2142 0.2112
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0208
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0409 0.0372
Mycobacterium tuberculosis Conserved protein 0.0035 0.0244 0.0841
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0244 0.0537
Echinococcus granulosus lamin dm0 0.0054 0.0498 0.0462
Echinococcus multilocularis microtubule associated protein 2 0.0735 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.3879
Mycobacterium leprae Probable lipase LipE 0.0035 0.0244 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0244 0.1845
Loa Loa (eye worm) hypothetical protein 0.0026 0.0112 0.0228
Echinococcus multilocularis geminin 0.0171 0.2142 0.2112
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0218 0.0423
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0014 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0735 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0244 0.0207
Brugia malayi beta-lactamase family protein 0.0035 0.0244 0.0485
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0244 0.0841
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0498 0.1084
Echinococcus granulosus tumor protein p63 0.0688 0.9347 0.9345
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0244 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0218 0.0476
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0244 0.0485
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0409 0.0372
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0103 0.3879
Schistosoma mansoni intermediate filament proteins 0.0054 0.0498 0.0462
Brugia malayi beta-lactamase family protein 0.0035 0.0244 0.0485
Echinococcus multilocularis tar DNA binding protein 0.0325 0.4284 0.4262
Schistosoma mansoni tar DNA-binding protein 0.0325 0.4284 0.4262
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.1154 0.2629
Loa Loa (eye worm) hypothetical protein 0.0035 0.0244 0.0537
Echinococcus granulosus geminin 0.0171 0.2142 0.2112
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0244 0.1845
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.3879
Echinococcus multilocularis musashi 0.0054 0.0498 0.0462
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0244 0.0841
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0038 0.1025
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0244 0.1845
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0014 0.005
Brugia malayi RNA binding protein 0.0325 0.4284 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0244 0.1845
Entamoeba histolytica hypothetical protein 0.0075 0.0793 0.6766
Onchocerca volvulus 0.0035 0.0244 0.1335
Entamoeba histolytica hypothetical protein 0.0075 0.0793 0.6766
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0409 0.0874
Loa Loa (eye worm) TAR-binding protein 0.0325 0.4284 1
Brugia malayi intermediate filament protein 0.0054 0.0498 0.1084
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.1154 1
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0038 0.1025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0409 0.0372
Schistosoma mansoni hypothetical protein 0.0033 0.0218 0.018
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0103 0.0154
Loa Loa (eye worm) hypothetical protein 0.0035 0.0244 0.0537
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.1154 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.3879
Mycobacterium ulcerans hypothetical protein 0.0025 0.0103 0.3879
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.2898 1
Echinococcus multilocularis lamin 0.0054 0.0498 0.0462
Loa Loa (eye worm) hypothetical protein 0.0049 0.0433 0.0981
Toxoplasma gondii ABC1 family protein 0.0035 0.0244 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0103 0.0357
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0409 0.0924
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0244 0.1845
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0433 0.0931
Brugia malayi beta-lactamase 0.0035 0.0244 0.0485
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.0793 0.0758
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0498 0.1133
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0103 0.3879
Loa Loa (eye worm) beta-lactamase 0.0035 0.0244 0.0537
Giardia lamblia Kinase, PLK 0.0101 0.1154 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0244 0.0207
Onchocerca volvulus 0.0054 0.0498 0.3753
Loa Loa (eye worm) hypothetical protein 0.0035 0.0244 0.0537
Loa Loa (eye worm) hypothetical protein 0.0053 0.0485 0.1101
Schistosoma mansoni tar DNA-binding protein 0.0325 0.4284 0.4262
Schistosoma mansoni tar DNA-binding protein 0.0325 0.4284 0.4262

Activities

Activity type Activity value Assay description Source Reference
INH (binding) = 1.6 uM Inhibition of human aminopeptidase N assessed as ACC fluorophore released after 30 mins using Alanine ACC as substrate ChEMBL. 20307982
INH (binding) = 1.65 uM Inhibition of pig aminopeptidase N assessed as ACC fluorophore released after 30 mins using Alanine ACC as substrate ChEMBL. 20307982
INH (binding) = 2.5 uM Inhibition of rat aminopeptidase N assessed as ACC fluorophore released after 30 mins using Alanine ACC as substrate ChEMBL. 20307982

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.