Detailed information for compound 132907

Basic information

Technical information
  • TDR Targets ID: 132907
  • Name: 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]a cetyl]-3-[[[4-(diaminomethylideneamino)benzoy l]amino]methyl]-2-oxopiperazin-1-yl]acetic ac id
  • MW: 551.554 | Formula: C25H29N9O6
  • H donors: 6 H acceptors: 6 LogP: -1.16 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CN1CCN([C@H](C1=O)CNC(=O)c1ccc(cc1)NC(=N)N)C(=O)CNC(=O)c1ccc(cc1)C(=N)N
  • InChi: 1S/C25H29N9O6/c26-21(27)14-1-3-15(4-2-14)23(39)31-12-19(35)34-10-9-33(13-20(36)37)24(40)18(34)11-30-22(38)16-5-7-17(8-6-16)32-25(28)29/h1-8,18H,9-13H2,(H3,26,27)(H,30,38)(H,31,39)(H,36,37)(H4,28,29,32)/t18-/m0/s1
  • InChiKey: VQAULJKDYUPOKZ-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-[[(4-guanidinobenzoyl)amino]methyl]-2-oxo-piperazin-1-yl]acetic acid
  • 2-[(3S)-4-[2-[[(4-carbamimidoylphenyl)-oxomethyl]amino]-1-oxoethyl]-3-[[[(4-guanidinophenyl)-oxomethyl]amino]methyl]-2-oxo-1-piperazinyl]acetic acid
  • 2-[(3S)-3-[[[4-[bis(azanyl)methylideneamino]phenyl]carbonylamino]methyl]-4-[2-[(4-carbamimidoylphenyl)carbonylamino]ethanoyl]-2-oxo-piperazin-1-yl]ethanoic acid
  • 2-[(3S)-4-[2-[(4-amidinobenzoyl)amino]acetyl]-3-[[(4-guanidinobenzoyl)amino]methyl]-2-keto-piperazino]acetic acid
  • 2-[(3S)-4-[2-[(4-amidinobenzoyl)amino]acetyl]-3-[[(4-guanidinobenzoyl)amino]methyl]-2-keto-piperazin-1-yl]acetic acid
  • 2-[(3S)-4-[2-[(4-carbamimidoylphenyl)carbonylamino]ethanoyl]-3-[[[4-(diaminomethylideneamino)phenyl]carbonylamino]methyl]-2-oxo-piperazin-1-yl]ethanoic 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
Echinococcus granulosus chromobox protein 1 0.007 0.3371 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0197 0.0415
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1385 0.166
Echinococcus granulosus lamin dm0 0.0027 0.0817 0.2424
Brugia malayi Bromodomain containing protein 0.0075 0.3676 0.3676
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0197 0.0585
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0068 0.0068
Schistosoma mansoni bromodomain containing protein 0.0063 0.2977 0.3568
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.207 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1633 0.1633
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.154 0.423
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.5742 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2992 0.3586
Schistosoma mansoni chromobox protein 0.007 0.3371 0.404
Schistosoma mansoni zinc finger protein 0.0015 0.0116 0.0139
Plasmodium falciparum glutathione reductase 0.0048 0.207 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0257 0.0257
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.2835 0.8412
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2835 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1747 0.1747
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0221 0.0655
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0298
Echinococcus multilocularis chromobox protein 1 0.007 0.3371 1
Echinococcus multilocularis lamin dm0 0.0027 0.0817 0.2424
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0197 0.5
Echinococcus multilocularis chromobox protein 1 0.007 0.3371 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0858 0.2081
Entamoeba histolytica hypothetical protein 0.0037 0.1385 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.207 0.6142
Schistosoma mansoni chromobox protein 0.007 0.3371 0.404
Mycobacterium tuberculosis Probable reductase 0.011 0.5742 0.8837
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.207 0.207
Onchocerca volvulus 0.0031 0.1035 0.0238
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2764 0.8199
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0415
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0197 0.0197
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0017 0.0197 0.0298
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.2835 0.8412
Entamoeba histolytica hypothetical protein 0.0037 0.1385 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0817 0.0817
Brugia malayi RNA binding protein 0.0064 0.2992 0.2992
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0221 0.0265
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1385 0.4108
Schistosoma mansoni lamin 0.0027 0.0817 0.0979
Loa Loa (eye worm) glutathione reductase 0.0048 0.207 0.207
Trypanosoma brucei trypanothione reductase 0.0048 0.207 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0415
Schistosoma mansoni intermediate filament proteins 0.0027 0.0817 0.0979
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0197 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0197 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.1492 0.1492
Loa Loa (eye worm) hypothetical protein 0.0027 0.0817 0.0817
Schistosoma mansoni hypothetical protein 0.0021 0.0434 0.0521
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.207 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1346 0.3995
Brugia malayi intermediate filament protein 0.0027 0.0817 0.0817
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.5742 0.8837
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0197 0.0415
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0197 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0116 0.0139
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.2992 0.2992
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2764 0.8199
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0197 0.0585
Echinococcus multilocularis lamin 0.0027 0.0817 0.2424
Brugia malayi Bromodomain containing protein 0.0038 0.1488 0.1488
Schistosoma mansoni hypothetical protein 0.0037 0.1385 0.166
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.2835 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1717 0.4789
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0817 0.0817
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2835 0.3398
Brugia malayi Thioredoxin reductase 0.0048 0.207 0.207
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.5742 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.6471 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.2835 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1035 0.1035
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.2835 0.4205
Trichomonas vaginalis chromobox protein, putative 0.007 0.3371 1
Echinococcus granulosus lamin 0.0027 0.0817 0.2424
Loa Loa (eye worm) hypothetical protein 0.0027 0.0787 0.0787
Plasmodium falciparum thioredoxin reductase 0.0048 0.207 1
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0068 0.0068
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1717 0.4789
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.1717 0.098
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0197 0.0415
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.6471 1
Brugia malayi Heterochromatin protein 1 0.007 0.3371 0.3371
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.6471 1
Echinococcus multilocularis tar DNA binding protein 0.0064 0.2992 0.8878
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0221 0.0265
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2835 0.3398
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.5742 0.8837
Loa Loa (eye worm) TAR-binding protein 0.0064 0.2992 0.2992
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0548 0.1627
Entamoeba histolytica hypothetical protein 0.0037 0.1385 0.5
Leishmania major trypanothione reductase 0.0048 0.207 0.7186
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0017 0.0197 0.0298
Plasmodium vivax glutathione reductase, putative 0.0048 0.207 1
Brugia malayi hypothetical protein 0.0037 0.1385 0.1385
Entamoeba histolytica hypothetical protein 0.0037 0.1385 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2992 0.3586
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0415
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0298
Loa Loa (eye worm) hypothetical protein 0.0017 0.0221 0.0221
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0221 0.0265
Echinococcus multilocularis musashi 0.0027 0.0817 0.2424
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0858 0.2081
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0548 0.0657
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0415
Brugia malayi TAR-binding protein 0.0064 0.2992 0.2992
Echinococcus granulosus chromobox protein 1 0.007 0.3371 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2992 0.3586
Schistosoma mansoni lamin 0.0027 0.0817 0.0979
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.154 0.423
Echinococcus granulosus tar DNA binding protein 0.0064 0.2992 0.8878
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.5742 0.8837
Loa Loa (eye worm) hypothetical protein 0.0071 0.3421 0.3421
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0415
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.6471 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1385 0.4108
Brugia malayi chromobox protein homolog 3 0.0039 0.154 0.154
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0197 0.0236
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.207 0.2985
Brugia malayi glutathione reductase 0.0048 0.207 0.207
Echinococcus granulosus intermediate filament protein 0.0027 0.0817 0.2424
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2835 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0197 0.0415
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0221 0.0655
Treponema pallidum NADH oxidase 0.0017 0.0197 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0181 1 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0221 0.0655
Echinococcus multilocularis zinc finger protein 0.002 0.0371 0.1102
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.3371 0.3371
Loa Loa (eye worm) RNA binding protein 0.0064 0.2992 0.2992
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0197 0.0415
Brugia malayi PHD-finger family protein 0.0025 0.0689 0.0689
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.2992 0.2992
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0197 0.0415
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2835 1
Trichomonas vaginalis chromobox protein, putative 0.007 0.3371 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0548 0.1627
Echinococcus granulosus zinc finger protein 0.002 0.0371 0.1102
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0197 0.0415
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0221 0.0265
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0197 0.0415
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0221 0.0655
Toxoplasma gondii thioredoxin reductase 0.0048 0.207 0.7099
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.207 0.6142
Loa Loa (eye worm) hypothetical protein 0.0039 0.154 0.154
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.154 0.0787
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1346 0.3995
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0817 0.0817
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2992 0.3586
Schistosoma mansoni zinc finger protein 0.002 0.0371 0.0445
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2992 0.3586

Activities

Activity type Activity value Assay description Source Reference
BT (functional) = 660 Effect on bleeding time when a dose of 6.5 ug/kg/min was administered to guinea pig ChEMBL. 11448226
Dissociation ratio (functional) = 10 Dose ratio for dose causing prolongation of bleeding time to 3 times the basel value vs ID50 value of ex-vivo ADP-induced platelet aggregation. ChEMBL. 11448226
IC50 (functional) = 85 nM In vitro inhibition of ADP induced aggregation in guinea pig platelets ChEMBL. 11448226
ID50 (functional) = 0.66 ug min-1 kg-1 Ex vivo inhibition of ADP induced aggregation in guinea pig platelets ChEMBL. 11448226

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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