Detailed information for compound 1077125

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 714.806 | Formula: C35H50N6O10
  • H donors: 9 H acceptors: 9 LogP: 0.58 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C=O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CO)CO
  • InChi: 1S/C35H50N6O10/c1-22(2)16-25(18-42)37-32(47)28(17-23-11-13-26(45)14-12-23)39-31(46)27(10-6-7-15-36)38-33(48)29(19-43)40-34(49)30(20-44)41-35(50)51-21-24-8-4-3-5-9-24/h3-5,8-9,11-14,18,22,25,27-30,43-45H,6-7,10,15-17,19-21,36H2,1-2H3,(H,37,47)(H,38,48)(H,39,46)(H,40,49)(H,41,50)/t25-,27-,28-,29-,30-/m0/s1
  • InChiKey: IXQCZIVLSOBMOY-BJNPORTCSA-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 kallikrein-related peptidase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein kallikrein-related peptidase 3 238 aa 196 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0683 0.0769
Loa Loa (eye worm) glutathione reductase 0.0068 0.1823 0.2032
Trichomonas vaginalis esterase, putative 0.0036 0.0683 0.0769
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0023 0.0225 0.0026
Loa Loa (eye worm) AUR protein kinase 0.0044 0.097 0.1009
Plasmodium falciparum thioredoxin reductase 0.0068 0.1823 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0871 0.0661
Plasmodium falciparum glutathione reductase 0.0023 0.0225 0.0566
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0044 0.097 1
Trichomonas vaginalis AGC family protein kinase 0.0044 0.097 0.1251
Entamoeba histolytica protein kinase, putative 0.0044 0.097 1
Echinococcus multilocularis lamin 0.0027 0.0356 0.0159
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0683 0.3272
Brugia malayi beta-lactamase family protein 0.0036 0.0683 0.0807
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0683 0.0965
Onchocerca volvulus 0.0036 0.0683 0.0753
Loa Loa (eye worm) thioredoxin reductase 0.0068 0.1823 0.2032
Mycobacterium tuberculosis Conserved protein 0.0036 0.0683 0.0612
Brugia malayi beta-lactamase family protein 0.0036 0.0683 0.0807
Onchocerca volvulus 0.0189 0.6182 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0356 0.0272
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0023 0.0225 0.0566
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0683 0.0612
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0683 0.0612
Giardia lamblia Aurora kinase 0.0044 0.097 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0044 0.097 0.4965
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0048 0.1122 0.1197
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0048 0.1122 0.0918
Trichomonas vaginalis AGC family protein kinase 0.0044 0.097 0.1251
Trypanosoma brucei aurora B kinase 0.0044 0.097 0.0762
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1237 0.1462
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0155 0.4955 0.6311
Mycobacterium tuberculosis Probable reductase 0.0155 0.4955 0.6311
Onchocerca volvulus 0.0027 0.0356 0.0202
Loa Loa (eye worm) hypothetical protein 0.0052 0.1237 0.133
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.0235 0.015
Mycobacterium ulcerans aldehyde dehydrogenase 0.0048 0.1122 0.1889
Brugia malayi hypothetical protein 0.0252 0.8461 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0356 0.0272
Trichomonas vaginalis AGC family protein kinase 0.0044 0.097 0.1251
Trypanosoma brucei trypanothione reductase 0.0068 0.1823 0.1634
Plasmodium falciparum glutathione reductase 0.0068 0.1823 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0155 0.4955 0.6311
Mycobacterium tuberculosis Conserved protein 0.0036 0.0683 0.0612
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0155 0.4955 0.6311
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0155 0.4955 0.6311
Schistosoma mansoni intermediate filament proteins 0.0027 0.0356 0.0321
Brugia malayi serine/threonine-protein kinase 6 0.0044 0.097 0.1146
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0683 0.0469
Schistosoma mansoni hypothetical protein 0.0051 0.123 0.156
Echinococcus granulosus aurora kinase A 0.0044 0.097 0.0928
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0683 0.0785
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0172 0.5577 0.7142
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.4405 0.4276
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0155 0.4955 0.8728
Brugia malayi Pre-SET motif family protein 0.0024 0.0235 0.0278
Echinococcus multilocularis lamin dm0 0.0027 0.0356 0.0159
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0356 0.042
Onchocerca volvulus 0.0051 0.123 0.1674
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.4405 0.4276
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0023 0.0225 0.0566
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0871 0.0661
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0683 0.0469
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0235 0.015
Loa Loa (eye worm) beta-lactamase 0.0036 0.0683 0.0665
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0023 0.0225 0.0566
Loa Loa (eye worm) hypothetical protein 0.0252 0.8461 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0172 0.5577 1
Echinococcus multilocularis survival motor neuron protein 1 0.0252 0.8461 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0048 0.1122 0.1889
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0024 0.0235 0.0626
Echinococcus granulosus lamin dm0 0.0027 0.0356 0.0184
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0683 0.0769
Onchocerca volvulus 0.0036 0.0683 0.0753
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0683 0.0665
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0683 0.0769
Mycobacterium tuberculosis Probable oxidoreductase 0.0172 0.5577 0.7142
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0024 0.0235 0.0012
Mycobacterium tuberculosis Probable dehydrogenase 0.0155 0.4955 0.6311
Plasmodium vivax glutathione reductase, putative 0.0068 0.1823 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1237 0.133
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.7719 1
Toxoplasma gondii aurora kinase 0.0044 0.097 0.4965
Giardia lamblia NADH oxidase lateral transfer candidate 0.0023 0.0225 0.1139
Toxoplasma gondii hypothetical protein 0.0047 0.1091 0.568
Loa Loa (eye worm) hypothetical protein 0.0036 0.0683 0.0665
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0048 0.1122 0.1112
Schistosoma mansoni lamin 0.0027 0.0356 0.0321
Brugia malayi serine/threonine kinase 12 0.0044 0.097 0.1146
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0235 0.015
Echinococcus granulosus thioredoxin glutathione reductase 0.0068 0.1837 0.1978
Toxoplasma gondii thioredoxin reductase 0.0068 0.1823 1
Mycobacterium ulcerans hypothetical protein 0.0155 0.4973 1
Leishmania major protein kinase, putative 0.0044 0.097 0.0762
Echinococcus granulosus survival motor neuron protein 1 0.0252 0.8461 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1237 0.1462
Schistosoma mansoni hypothetical protein 0.0035 0.0649 0.0736
Loa Loa (eye worm) hypothetical protein 0.0036 0.0683 0.0665
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0023 0.0225 0.0136
Toxoplasma gondii NADPH-glutathione reductase 0.0023 0.0225 0.0566
Entamoeba histolytica protein kinase , putative 0.0044 0.097 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0356 0.0184
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0023 0.0225 0.0266
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0023 0.0225 0.0566
Schistosoma mansoni aldehyde dehydrogenase 0.0048 0.1122 0.1406
Brugia malayi glutathione reductase 0.0068 0.1823 0.2154
Loa Loa (eye worm) hypothetical protein 0.0036 0.0683 0.0665
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.4405 0.4276
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0871 0.0661
Echinococcus granulosus kinesin family 1 0.016 0.5162 0.6005
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0683 0.0769
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0683 0.0612
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.097 0.1191
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0023 0.0225 0.5
Brugia malayi serine/threonine protein kinase 6 0.0044 0.097 0.1146
Brugia malayi Pre-SET motif family protein 0.0166 0.5356 0.633
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0044 0.097 0.4965
Mycobacterium ulcerans aldehyde dehydrogenase 0.0048 0.1122 0.1889
Loa Loa (eye worm) hypothetical protein 0.0036 0.0683 0.0665
Loa Loa (eye worm) AUR protein kinase 0.0044 0.097 0.1009
Treponema pallidum NADH oxidase 0.0023 0.0225 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0023 0.0225 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0166 0.5356 0.6273
Toxoplasma gondii ABC1 family protein 0.0036 0.0683 0.3272
Plasmodium vivax SET domain protein, putative 0.0024 0.0235 0.0626
Trypanosoma cruzi trypanothione reductase, putative 0.0068 0.1823 0.1634
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0871 0.0661
Onchocerca volvulus 0.0036 0.0683 0.0753
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0023 0.0225 0.0566
Mycobacterium ulcerans hypothetical protein 0.0036 0.0683 0.0965
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0683 0.0807
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0172 0.5577 0.7142
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0683 0.0612
Loa Loa (eye worm) hypothetical protein 0.0027 0.0338 0.025
Onchocerca volvulus 0.0027 0.0356 0.0202
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0683 0.0785
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0683 0.0612
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0068 0.1823 0.2132
Leishmania major hypothetical protein, conserved 0.0036 0.0683 0.0469
Trypanosoma cruzi aurora B kinase, putative 0.0044 0.097 0.0762
Toxoplasma gondii aldehyde dehydrogenase 0.0048 0.1122 0.5862
Echinococcus multilocularis musashi 0.0027 0.0356 0.0159
Schistosoma mansoni hypothetical protein 0.0139 0.4411 0.6064
Trichomonas vaginalis AGC family protein kinase 0.0044 0.097 0.1251
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.0235 0.0012
Brugia malayi Kinesin motor domain containing protein 0.0021 0.0129 0.0153
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0044 0.097 0.0904
Leishmania major trypanothione reductase 0.0068 0.1823 0.1634
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0683 0.0557
Mycobacterium ulcerans beta-lactamase 0.0036 0.0683 0.0965
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0044 0.097 1
Schistosoma mansoni lamin 0.0027 0.0356 0.0321
Loa Loa (eye worm) AUR protein kinase 0.0044 0.097 0.1009
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0356 0.0272
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0683 0.0965
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.4973 0.6336
Trichomonas vaginalis set domain proteins, putative 0.0189 0.6182 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0683 0.0965
Loa Loa (eye worm) hypothetical protein 0.0035 0.0649 0.0624
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.1198 0.0995
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0023 0.0225 0.5
Schistosoma mansoni protein kinase 0.0044 0.097 0.1191
Brugia malayi Thioredoxin reductase 0.0068 0.1823 0.2154
Brugia malayi intermediate filament protein 0.0027 0.0356 0.042
Loa Loa (eye worm) hypothetical protein 0.0036 0.0683 0.0665
Mycobacterium tuberculosis Conserved protein 0.0036 0.0683 0.0612
Schistosoma mansoni survival motor neuron protein 0.0051 0.123 0.156
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0044 0.097 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0048 0.1122 0.1089
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0649 0.0767
Schistosoma mansoni aldehyde dehydrogenase 0.0048 0.1122 0.1406
Echinococcus granulosus histone lysine methyltransferase setb 0.0024 0.0235 0.0038
Echinococcus multilocularis aurora kinase A 0.0044 0.097 0.0904
Echinococcus multilocularis kinesin family 1 0.016 0.5162 0.5994
Brugia malayi beta-lactamase 0.0036 0.0683 0.0807
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.123 0.1454
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0683 0.0612
Loa Loa (eye worm) hypothetical protein 0.0036 0.0683 0.0665
Plasmodium vivax thioredoxin reductase, putative 0.0068 0.1823 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0235 0.015
Entamoeba histolytica protein kinase domain containing protein 0.0044 0.097 1
Echinococcus granulosus lamin 0.0027 0.0356 0.0184
Loa Loa (eye worm) hypothetical protein 0.0024 0.0235 0.0127
Echinococcus multilocularis thioredoxin glutathione reductase 0.0068 0.1837 0.1957
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0044 0.097 0.0928
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0683 0.0612
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0683 0.0581
Plasmodium falciparum thioredoxin reductase 0.0023 0.0225 0.0566
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0683 0.0469
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0683 0.0769
Entamoeba histolytica protein kinase, putative 0.0044 0.097 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 13.1 nM Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay ChEMBL. 19541487

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.