Detailed information for compound 85624

Basic information

Technical information
  • TDR Targets ID: 85624
  • Name: (2S)-2-benzamido-3-[4-[2-(4-carbamimidoylanil ino)-2-oxoethoxy]phenyl]propanoic acid
  • MW: 460.482 | Formula: C25H24N4O5
  • H donors: 4 H acceptors: 4 LogP: 2.62 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)C(=N)N)COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1
  • InChi: 1S/C25H24N4O5/c26-23(27)17-8-10-19(11-9-17)28-22(30)15-34-20-12-6-16(7-13-20)14-21(25(32)33)29-24(31)18-4-2-1-3-5-18/h1-13,21H,14-15H2,(H3,26,27)(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1
  • InChiKey: QNZQIVCIEHBZQC-NRFANRHFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-benzamido-3-[4-[2-(4-carbamimidoylanilino)-2-oxo-ethoxy]phenyl]propanoic acid
  • (2S)-2-benzamido-3-[4-[2-[(4-carbamimidoylphenyl)amino]-2-oxo-ethoxy]phenyl]propanoic acid
  • (2S)-3-[4-[2-(4-amidinoanilino)-2-keto-ethoxy]phenyl]-2-benzamido-propionic acid
  • (2S)-2-(benzoylamino)-3-[4-[2-[(4-carbamimidoylphenyl)amino]-2-oxoethoxy]phenyl]propanoic acid
  • (2S)-2-(benzoylamino)-3-[4-[2-[(4-carbamimidoylphenyl)amino]-2-oxo-ethoxy]phenyl]propanoic acid
  • (2S)-3-[4-[2-[(4-carbamimidoylphenyl)amino]-2-oxoethoxy]phenyl]-2-[(oxo-phenylmethyl)amino]propanoic acid
  • (2S)-3-[4-[2-[(4-amidinophenyl)amino]-2-keto-ethoxy]phenyl]-2-(benzoylamino)propionic acid
  • (2S)-3-[4-[2-[(4-carbamimidoylphenyl)amino]-2-oxo-ethoxy]phenyl]-2-(phenylcarbonylamino)propanoic 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
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0096 0.0091
Schistosoma mansoni smad1 5 8 and 0.0017 0.0399 0.0396
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0699 0.0696
Loa Loa (eye worm) hypothetical protein 0.001 0.0154 0.015
Trichomonas vaginalis chaperonin, putative 0.0027 0.0699 0.0619
Loa Loa (eye worm) hypothetical protein 0.0042 0.1176 0.1182
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1176 1
Onchocerca volvulus 0.0042 0.1176 0.7579
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0399 0.0397
Brugia malayi MH1 domain containing protein 0.0017 0.0399 0.0308
Schistosoma mansoni Smad4 0.0017 0.0399 0.0396
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0091 0.00000000012713
Schistosoma mansoni cpg binding protein 0.0035 0.0968 0.0966
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1977 0.0917
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0091 0.00000000012713
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1176 0.1105
Onchocerca volvulus 0.0042 0.1176 0.7579
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0154 0.0059
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.1853 0.9373
Toxoplasma gondii t-complex protein beta subunit 0.0027 0.0699 0.3516
Echinococcus granulosus smad 0.0017 0.0399 0.0478
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0027 0.0699 0.0951
Loa Loa (eye worm) hypothetical protein 0.0008 0.0096 0.0091
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0053 0.1521 0.1518
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0027 0.0699 0.0619
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.0699 0.0614
Loa Loa (eye worm) Smad1 0.0017 0.0399 0.0397
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.2769 0.422
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.1752 0.2614
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0027 0.0699 0.5942
Loa Loa (eye worm) glutaminase 2 0.032 0.9908 1
Loa Loa (eye worm) T-complex protein 1 0.0027 0.0699 0.07
Schistosoma mansoni smad 0.0008 0.0096 0.0093
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.2769 0.422
Giardia lamblia TCP-1 chaperonin subunit beta 0.0027 0.0699 1
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0027 0.0699 0.0951
Loa Loa (eye worm) hypothetical protein 0.006 0.1752 0.1763
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0114 0.0028
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.1977 1
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0243 0.2346
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.0431 0.0428
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0174 0.008
Entamoeba histolytica hypothetical protein 0.0038 0.1037 1
Brugia malayi T-complex protein 1, beta subunit 0.0027 0.0699 0.0614
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1037 0.1485
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1977 0.1974
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0114 0.0028
Schistosoma mansoni DNA helicase recq1 0.001 0.0154 0.0151
Brugia malayi MH2 domain containing protein 0.0017 0.0399 0.0308
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0096 0.0091
Schistosoma mansoni Smad4 0.0008 0.0096 0.0093
Brugia malayi beta-lactamase 0.0042 0.1176 0.1101
Onchocerca volvulus 0.0034 0.0908 0.5698
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0154 0.0092
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0209 0.643 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1977 0.0917
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.2093 0.209
Trichomonas vaginalis DNA helicase recq, putative 0.0012 0.0243 0.0155
Schistosoma mansoni Smad4 0.0008 0.0096 0.0093
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1977 0.1974
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0399 0.0478
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0114 0.0028
Trichomonas vaginalis glutaminase, putative 0.032 0.9908 1
Trichomonas vaginalis esterase, putative 0.0042 0.1176 0.1105
Plasmodium vivax hypothetical protein, conserved 0.0042 0.1176 1
Brugia malayi mbt repeat family protein 0.0053 0.1521 0.1452
Treponema pallidum ATP-dependent DNA helicase 0.0005 0.0006 0.5
Onchocerca volvulus 0.0053 0.1521 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.2769 0.2791
Brugia malayi Smad1 0.0017 0.0399 0.0308
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0091 0.00000000012713
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0154 0.0753
Schistosoma mansoni DNA helicase recq5 0.001 0.0154 0.0151
Loa Loa (eye worm) hypothetical protein 0.001 0.0154 0.015
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0154 0.0059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.2769 0.2767
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0091 0.00000000012713
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.1752 0.1688
Loa Loa (eye worm) histone methyltransferase 0.001 0.0178 0.0174
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1176 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0243 0.2029
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0154 0.015
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0496 0.6271
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0154 0.0092
Brugia malayi glutaminase DH11.1 0.032 0.9908 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1176 0.1182
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.1176 0.1705
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1037 0.1034
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0908 0.0911
Toxoplasma gondii ABC1 family protein 0.0042 0.1176 0.5938
Loa Loa (eye worm) MBCTL1 0.006 0.1752 0.1763
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1977 0.2969
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0209 0.643 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0114 0.0028
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0178 0.013
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0585 0.0503
Schistosoma mansoni glutaminase 0.032 0.9908 0.9908
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.1752 0.2614
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.2769 0.2767
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0027 0.0699 0.6739
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1977 0.0917
Echinococcus granulosus bloom syndrome protein 0.0023 0.0585 0.0771
Leishmania major T-complex protein 1, beta subunit, putative 0.0027 0.0699 0.2628
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0399 0.0478
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0585 0.0503
Loa Loa (eye worm) RecQ helicase 0.0023 0.0585 0.0585
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.1176 0.1182
Mycobacterium leprae conserved hypothetical protein 0.0042 0.1176 0.5
Brugia malayi beta-lactamase family protein 0.0042 0.1176 0.1101
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1176 0.1105
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.1521 0.1518
Loa Loa (eye worm) transcription factor SMAD2 0.0255 0.7884 0.7956
Brugia malayi hypothetical protein 0.0038 0.1037 0.0959
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1977 0.1122
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0341 0.1703
Brugia malayi MH1 domain containing protein 0.0017 0.0399 0.0308
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0585 0.0771
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0091 0.00000000012713
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0399 0.0478
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0091 0.00000000012713
Schistosoma mansoni hypothetical protein 0.0038 0.1037 0.1034
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.1176 1
Echinococcus granulosus polycomb protein SCMH1 0.0053 0.1521 0.2249
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1176 0.1105
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1176 0.1105
Echinococcus multilocularis cpg binding protein 0.0035 0.0968 0.1377
Loa Loa (eye worm) hypothetical protein 0.0042 0.1176 0.1182
Loa Loa (eye worm) mbt repeat family protein 0.0053 0.1521 0.153
Loa Loa (eye worm) hypothetical protein 0.0053 0.1521 0.153
Mycobacterium ulcerans glutaminase 0.032 0.9908 1
Brugia malayi MH2 domain containing protein 0.0255 0.7884 0.7937
Entamoeba histolytica hypothetical protein 0.0038 0.1037 1
Entamoeba histolytica hypothetical protein 0.0038 0.1037 1
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.1752 0.2614
Schistosoma mansoni smad 0.0017 0.0399 0.0396
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0585 0.0498
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.1752 0.1749
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1176 0.1105
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0053 0.1521 1
Entamoeba histolytica recQ family DNA helicase 0.0005 0.0006 0.0057
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0178 0.013
Onchocerca volvulus 0.0042 0.1176 0.7579
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0399 0.0397
Brugia malayi CXXC zinc finger family protein 0.0034 0.0908 0.0827
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1176 0.1173
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0399 0.0478
Brugia malayi MH2 domain containing protein 0.0017 0.0399 0.0308
Echinococcus granulosus cpg binding protein 0.0035 0.0968 0.1377
Loa Loa (eye worm) beta-lactamase 0.0042 0.1176 0.1182
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0154 0.0092
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0027 0.0699 0.4883
Schistosoma mansoni cpg binding protein 0.0034 0.0908 0.0905
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.1176 0.1705
Loa Loa (eye worm) nuclear factor I 0.001 0.0154 0.015
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.1176 0.1101
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0699 0.0696
Brugia malayi MH1 domain containing protein 0.001 0.0154 0.0059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.2769 0.2767
Schistosoma mansoni cpg binding protein 0.0035 0.0968 0.0966
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0114 0.0111
Schistosoma mansoni smad1 5 8 and 0.0017 0.0399 0.0396
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0399 0.0396
Leishmania major hypothetical protein, conserved 0.0042 0.1176 0.5381
Echinococcus multilocularis polycomb protein SCMH1 0.0053 0.1521 0.2249
Echinococcus granulosus Smad4 0.0017 0.0399 0.0478
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0091 0.00000000012713
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1037 0.1485
Mycobacterium leprae Probable lipase LipE 0.0042 0.1176 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.2769 0.2724
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0154 0.0092
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0269 0.8314 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.2769 0.422
Echinococcus multilocularis SAM and MBT domain containing protein 0.0053 0.1521 0.2249
Echinococcus multilocularis smad 0.0017 0.0399 0.0478
Entamoeba histolytica hypothetical protein 0.0038 0.1037 1
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.1521 0.1518
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0154 0.0753
Loa Loa (eye worm) glutaminase 0.032 0.9908 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1176 0.1182
Schistosoma mansoni smad1 5 8 and 0.0017 0.0399 0.0396
Loa Loa (eye worm) hypothetical protein 0.0117 0.3542 0.3571
Schistosoma mansoni blooms syndrome DNA helicase 0.0005 0.0006 0.0003
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0347 0.2953
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1176 0.1173
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0027 0.0699 0.5921
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.2769 0.422
Plasmodium falciparum T-complex protein 1 subunit beta 0.0027 0.0699 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0091 0.00000000012713
Loa Loa (eye worm) MH2 domain-containing protein 0.0255 0.7884 0.7956
Brugia malayi beta-lactamase family protein 0.0042 0.1176 0.1101
Loa Loa (eye worm) hypothetical protein 0.0042 0.1176 0.1182
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.1752 0.2614
Loa Loa (eye worm) hypothetical protein 0.0042 0.1176 0.1182
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1977 0.2969
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1977 1
Brugia malayi MH1 domain containing protein 0.001 0.0154 0.0059
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0027 0.0699 0.0696
Echinococcus granulosus SAM and MBT domain containing protein 0.0053 0.1521 0.2249
Brugia malayi mbt repeat family protein 0.0053 0.1521 0.1452
Echinococcus multilocularis Smad4 0.0017 0.0399 0.0478

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.00000027 M l-1 Inhibitory activity against adenosine diphosphate(ADP)-induced platelet aggregation ChEMBL. 10450956
IC50 (functional) = 0.00000027 M l-1 Inhibitory activity against adenosine diphosphate(ADP)-induced platelet aggregation ChEMBL. 10450956

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10450956

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.