Detailed information for compound 1092395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.432 | Formula: C21H28IN3O7S
  • H donors: 5 H acceptors: 7 LogP: 2.47 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)CCCSC(=O)C)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I
  • InChi: 1S/C21H28IN3O7S/c1-13(26)33-12-4-6-17(20(30)31)25-21(32)24-16(19(28)29)5-2-3-11-23-18(27)14-7-9-15(22)10-8-14/h7-10,16-17H,2-6,11-12H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H2,24,25,32)/t16-,17-/m0/s1
  • InChiKey: AQSRVAILSQOGEL-IRXDYDNUSA-N  


Substructure search Similarity search

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 folate hydrolase (prostate-specific membrane antigen) 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma mansoni NAALADASE L peptidase (M28 family) Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans similar to transferrin receptor Get druggable targets OG5_128101 All targets in OG5_128101
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 Get druggable targets OG5_128101 All targets in OG5_128101
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
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0169 0.0089
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0246 0.0308
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0088
Plasmodium falciparum importin beta, putative 0.0028 0.0282 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0282 0.0361
Echinococcus multilocularis geminin 0.0336 0.6894 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.1107 0.1563
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1107 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.1107 0.1231
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0507 0.0688
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1107 1
Echinococcus multilocularis muscleblind protein 1 0.015 0.2907 0.4187
Toxoplasma gondii melibiase subfamily protein 0.0104 0.1911 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1003 0.8989
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0124 0.042
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.1911 0.2735
Leishmania major importin beta-1 subunit, putative 0.0023 0.0169 0.0858
Loa Loa (eye worm) hypothetical protein 0.0167 0.3264 0.3707
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1107 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2365 0.3397
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.1003 0.5041
Leishmania major hypothetical protein, conserved 0.0026 0.023 0.1458
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.1973 0.2827
Loa Loa (eye worm) hypothetical protein 0.0152 0.2946 0.3341
Echinococcus granulosus muscleblind protein 0.015 0.2907 0.4187
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.1107 1
Entamoeba histolytica hypothetical protein 0.0023 0.0169 0.0858
Trichomonas vaginalis set domain proteins, putative 0.0481 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0679 0.0939
Loa Loa (eye worm) hypothetical protein 0.002 0.0111 0.0088
Echinococcus multilocularis tar DNA binding protein 0.0125 0.2365 0.3397
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0061 0.0982 0.4925
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0679 0.0739
Echinococcus granulosus intermediate filament protein 0.0054 0.0851 0.119
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1003 0.1412
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0111 0.1527
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0111 0.0112
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.1911 0.2735
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0081 0.0067
Loa Loa (eye worm) hypothetical protein 0.0028 0.0282 0.0284
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.1003 1
Onchocerca volvulus 0.0061 0.0982 0.088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0679 0.0939
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0124 0.042
Loa Loa (eye worm) RNA binding protein 0.0125 0.2365 0.2675
Echinococcus multilocularis lamin 0.0054 0.0851 0.119
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0679 0.0939
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0679 0.0939
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0169 0.0089
Echinococcus multilocularis snurportin 1 0.0299 0.6093 0.8833
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0423 0.8748 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0124 0.013
Schistosoma mansoni hypothetical protein 0.0336 0.6894 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.1107 0.1231
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.4698 0.6799
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0124 0.0235
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0679 0.0739
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0282 0.1965
Schistosoma mansoni hypothetical protein 0.0299 0.6093 0.8833
Onchocerca volvulus 0.0054 0.0851 0.0748
Schistosoma mansoni rab6-interacting 0.002 0.0111 0.0112
Echinococcus multilocularis lamin dm0 0.0054 0.0851 0.119
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.1107 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.1911 0.2735
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2365 0.3397
Schistosoma mansoni hypothetical protein 0.0336 0.6894 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0061 0.0982 0.1381
Brugia malayi Pre-SET motif family protein 0.0423 0.8748 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.2365 0.2675
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0058 0.0934 0.1311
Brugia malayi Muscleblind-like protein 0.015 0.2907 0.3297
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.1911 0.2735
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.1107 0.1563
Schistosoma mansoni ran 0.0021 0.0124 0.013
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0124 0.042
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.2365 0.2675
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0061 0.0982 0.1381
Loa Loa (eye worm) hypothetical protein 0.0061 0.0982 0.1087
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0104 0.1911 0.2735
Brugia malayi Importin beta-1 subunit 0.0028 0.0282 0.0284
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0885 0.124
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0169 0.0089
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.3179 0.4584
Loa Loa (eye worm) hypothetical protein 0.0234 0.4698 0.5352
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0124 0.0478
Plasmodium vivax importin-beta 2, putative 0.0028 0.0282 0.2237
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0081 0.0067
Echinococcus granulosus snurportin 1 0.0299 0.6093 0.8833
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2365 0.3397
Echinococcus granulosus lamin 0.0054 0.0851 0.119
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0081 0.0804
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0111 0.0112
Brugia malayi RNA, U transporter 1 0.008 0.139 0.1555
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0124 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0124 0.2135
Brugia malayi hypothetical protein 0.002 0.0111 0.0088
Loa Loa (eye worm) hypothetical protein 0.015 0.2907 0.3297
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0679 0.0939
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0124 0.0102
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0308 0.0314
Brugia malayi hypothetical protein 0.002 0.0111 0.0088
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0081 0.0804
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0705 0.0769
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0982 0.1381
Schistosoma mansoni ran 0.0021 0.0124 0.013
Brugia malayi intermediate filament protein 0.0054 0.0851 0.0937
Loa Loa (eye worm) hypothetical protein 0.0111 0.2059 0.2323
Schistosoma mansoni lipoxygenase 0.002 0.0111 0.0112
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0282 0.1965
Brugia malayi MH2 domain containing protein 0.0241 0.4861 0.554
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0111 0.0112
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0299 0.6093 0.6954
Schistosoma mansoni importin beta-1 0.0028 0.0282 0.0361
Loa Loa (eye worm) hypothetical protein 0.0054 0.0851 0.0937
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0679 0.0939
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0169 0.0858
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0679 0.0939
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0111 0.0112
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0081 0.0053
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0982 0.1381
Brugia malayi Melibiase family protein 0.0069 0.1168 0.1301
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0982 0.1381
Loa Loa (eye worm) hypothetical protein 0.0026 0.0246 0.0243
Loa Loa (eye worm) hypothetical protein 0.015 0.2907 0.3297
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0124 0.013
Loa Loa (eye worm) hypothetical protein 0.0025 0.0225 0.0218
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0507 0.0688
Loa Loa (eye worm) TAR-binding protein 0.0125 0.2365 0.2675
Loa Loa (eye worm) hypothetical protein 0.0053 0.0829 0.0912
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0246 0.0308
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0111 0.0112
Onchocerca volvulus 0.0048 0.0705 0.06
Loa Loa (eye worm) hypothetical protein 0.0026 0.023 0.0225
Brugia malayi hypothetical protein 0.0017 0.0036 0.0001
Schistosoma mansoni hypothetical protein 0.002 0.0111 0.0112
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0081 0.0053
Echinococcus multilocularis RUN 0.002 0.0111 0.0112
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0111 0.0342
Brugia malayi hypothetical protein 0.0026 0.023 0.0225
Loa Loa (eye worm) hypothetical protein 0.0069 0.1168 0.1301
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1003 0.1412
Onchocerca volvulus 0.0054 0.0851 0.0748
Loa Loa (eye worm) transcription factor SMAD2 0.0241 0.4861 0.554
Echinococcus multilocularis muscleblind protein 0.015 0.2907 0.4187
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0308 0.0314
Echinococcus granulosus lamin dm0 0.0054 0.0851 0.119
Schistosoma mansoni hypothetical protein 0.0048 0.0705 0.0977
Brugia malayi TAR-binding protein 0.0125 0.2365 0.2675
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.1107 0.1563
Schistosoma mansoni rab6-interacting 0.002 0.0111 0.0112
Echinococcus granulosus histone lysine methyltransferase setb 0.0061 0.0982 0.1381
Echinococcus granulosus RUN 0.002 0.0111 0.0112
Plasmodium vivax SET domain protein, putative 0.0061 0.0982 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 0.4861 0.554
Schistosoma mansoni lamin 0.0054 0.0851 0.119
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0124 0.0102
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1003 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.023 0.1458
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.1168 0.1096
Schistosoma mansoni polycystin 1-related 0.002 0.0111 0.0112
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0851 0.0937
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0081 0.5
Trichomonas vaginalis ran, putative 0.0021 0.0124 0.0043
Echinococcus granulosus tar DNA binding protein 0.0125 0.2365 0.3397
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0104 0.1911 0.2735
Schistosoma mansoni survival motor neuron protein 0.0048 0.0705 0.0977
Brugia malayi hypothetical protein 0.0234 0.4698 0.5352
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0282 0.0361
Brugia malayi Doublecortin family protein 0.002 0.0111 0.0088
Leishmania major GTP-binding protein, putative 0.0021 0.0124 0.042
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2365 0.3397
Schistosoma mansoni lipoxygenase 0.0056 0.0885 0.124
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1003 1
Schistosoma mansoni loxhd1 0.002 0.0111 0.0112
Schistosoma mansoni lamin 0.0054 0.0851 0.119
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.023 0.1458
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1003 0.1412
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.023 0.0817
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0282 0.1102
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.023 0.742
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1003 0.1412
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0111 0.0112
Schistosoma mansoni tar DNA-binding protein 0.0125 0.2365 0.3397
Echinococcus multilocularis musashi 0.0054 0.0851 0.119
Brugia malayi Pre-SET motif family protein 0.0061 0.0982 0.1087
Entamoeba histolytica Ran family GTPase 0.0021 0.0124 0.042
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0885 0.124
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.023 0.742
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.1168 0.1653
Loa Loa (eye worm) doublecortin family protein 0.002 0.0111 0.0088
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.023 0.166
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.4698 0.6799
Schistosoma mansoni intermediate filament proteins 0.0054 0.0851 0.119
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0081 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0851 0.0937
Echinococcus granulosus geminin 0.0336 0.6894 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.1168 0.1653
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1003 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0104 0.1911 0.2735
Schistosoma mansoni ap endonuclease 0.0019 0.0081 0.0067
Schistosoma mansoni ap endonuclease 0.0019 0.0081 0.0067
Loa Loa (eye worm) hypothetical protein 0.0025 0.0225 0.0218
Brugia malayi RNA binding protein 0.0125 0.2365 0.2675
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0061 0.0982 0.1381
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.023 0.1458
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0851 0.0937

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 24.1 nM Inhibition of human cloned glutamate carboxypeptidase 2 ChEMBL. 19897367

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.

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