Detailed information for compound 1743190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1061.21 | Formula: C51H74N13O12+
  • H donors: 13 H acceptors: 12 LogP: -1.53 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1[nH]c[n+](c1)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCN=C(N)N)Cc1ccc(cc1)O)C
  • InChi: 1S/C51H73N13O12/c1-6-29(4)42(48(73)59-37(24-32-26-63(5)27-56-32)49(74)64-21-11-15-39(64)46(71)60-38(50(75)76)23-30-12-8-7-9-13-30)62-45(70)36(22-31-16-18-33(65)19-17-31)58-47(72)41(28(2)3)61-44(69)35(14-10-20-55-51(53)54)57-43(68)34(52)25-40(66)67/h7-9,12-13,16-19,26-29,34-39,41-42H,6,10-11,14-15,20-25,52H2,1-5H3,(H13,53,54,55,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,75,76)/p+1/t29-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1
  • InChiKey: AQEHDPLGKJACRE-RFPLCTPYSA-O  


Substructure search Similarity search

Network

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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
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.02 0.609 0.891
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.02 0.609 0.891
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.3716 0.5436
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0706 0.0865
Schistosoma mansoni cyclin B3 0.0123 0.3336 0.3336
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0133 0.3716 0.3716
Brugia malayi Protein kinase domain containing protein 0.0133 0.3716 0.4549
Brugia malayi cell division control protein 2 homolog 0.0133 0.3716 0.4549
Echinococcus multilocularis cyclin dependent kinase 1 0.0133 0.3716 0.3716
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0309 1 1
Plasmodium falciparum cyclin 0.0123 0.3336 0.488
Echinococcus multilocularis cyclin B 0.0123 0.3336 0.3336
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1121 0.1274
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Loa Loa (eye worm) hypothetical protein 0.0049 0.0706 0.0706
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1121 0.164
Trypanosoma cruzi cyclin 6, putative 0.0123 0.3336 0.488
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1121 0.1121
Trichomonas vaginalis cyclin D, putative 0.0123 0.3336 0.488
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0233 0.0341
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.022 0.6835 1
Trichomonas vaginalis cyclin B3, putative 0.0123 0.3336 0.488
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Plasmodium vivax protein kinase Crk2 0.0133 0.3716 0.5436
Entamoeba histolytica cyclin, putative 0.0123 0.3336 0.488
Echinococcus granulosus cyclin dependent kinase 1 0.0133 0.3716 0.3716
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Entamoeba histolytica PH domain containing protein kinase, putative 0.02 0.609 0.891
Trypanosoma cruzi cyclin, putative 0.0123 0.3336 0.488
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1121 0.1345
Schistosoma mansoni hypothetical protein 0.0309 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0258 0.8168 1
Echinococcus multilocularis muscleblind protein 0.015 0.4307 0.4307
Echinococcus granulosus proteasome prosome macropain 0.022 0.6835 0.6835
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1121 0.1345
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Leishmania major protein kinase A catalytic subunit isoform 2 0.02 0.609 0.891
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.02 0.609 0.891
Brugia malayi beta-lactamase 0.0036 0.0233 0.0285
Entamoeba histolytica cyclin family protein 0.0123 0.3336 0.488
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.02 0.609 0.7455
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1121 0.1121
Schistosoma mansoni cyclin B 0.0123 0.3336 0.3336
Loa Loa (eye worm) cyclin domain-containing protein 0.0258 0.8168 0.8168
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0147 0.018
Trypanosoma brucei proteasome subunit beta type-5, putative 0.022 0.6835 1
Trypanosoma brucei cdc2-related kinase 3 0.0133 0.3716 0.5436
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0233 0.0341
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.022 0.6835 0.6835
Toxoplasma gondii AGC kinase 0.02 0.609 0.891
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.02 0.609 0.891
Giardia lamblia Kinase, CMGC CDK 0.0133 0.3716 0.5436
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.006 0.1078 0.1577
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1121 0.164
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Echinococcus multilocularis proteasome (prosome, macropain) 0.022 0.6835 0.6835
Onchocerca volvulus 0.0036 0.0233 0.0698
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.02 0.609 0.891
Loa Loa (eye worm) hypothetical protein 0.015 0.4307 0.4307
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.3336 0.4084
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Loa Loa (eye worm) hypothetical protein 0.02 0.609 0.609
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0133 0.3716 0.3716
Loa Loa (eye worm) cyclin domain-containing protein 0.0123 0.3336 0.3336
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0046 0.0595 0.0595
Echinococcus granulosus cyclin B 0.0123 0.3336 0.3336
Trypanosoma brucei cdc2-related kinase 1 0.0133 0.3716 0.5436
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Leishmania major proteasome beta 5 subunit, putative 0.022 0.6835 1
Schistosoma mansoni serine/threonine protein kinase 0.02 0.609 0.609
Brugia malayi RNA, U transporter 1 0.0082 0.1885 0.2308
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1121 0.1121
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.3336 0.488
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Mycobacterium ulcerans proteasome PrcB 0.022 0.6835 1
Giardia lamblia Kinase, AGC PKA 0.02 0.609 0.891
Echinococcus multilocularis cyclin b3 0.0123 0.3336 0.3336
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0233 0.0341
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0706 0.0706
Echinococcus granulosus muscleblind protein 0.015 0.4307 0.4307
Toxoplasma gondii AGC kinase 0.02 0.609 0.891
Echinococcus granulosus cyclin dependent kinase 0.0133 0.3716 0.3716
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0133 0.3716 0.5436
Echinococcus multilocularis snurportin 1 0.0309 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0133 0.3716 0.5436
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0233 0.0233
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Loa Loa (eye worm) beta-lactamase 0.0036 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0129 0.3553 0.3553
Giardia lamblia Cyclin A 0.0123 0.3336 0.488
Schistosoma mansoni cyclins 0.0123 0.3336 0.3336
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0233 0.0341
Schistosoma mansoni hypothetical protein 0.0034 0.0147 0.0147
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.022 0.6835 1
Leishmania major protein kinase A catalytic subunit 0.02 0.609 0.891
Echinococcus multilocularis cyclin dependent kinase 1 0.0133 0.3716 0.3716
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Entamoeba histolytica cell division protein kinase 2, putative 0.0133 0.3716 0.5436
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.02 0.609 0.891
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Loa Loa (eye worm) AGC/PKA protein kinase 0.02 0.609 0.609
Loa Loa (eye worm) hypothetical protein 0.015 0.4307 0.4307
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1121 0.1345
Entamoeba histolytica cyclin, putative 0.0123 0.3336 0.488
Trypanosoma brucei wee1-like protein kinase 0.006 0.1078 0.1577
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Loa Loa (eye worm) hypothetical protein 0.0123 0.3336 0.3336
Trypanosoma cruzi cdc2-related kinase 3 0.0133 0.3716 0.5436
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Brugia malayi Muscleblind-like protein 0.015 0.4307 0.5272
Giardia lamblia Proteasome subunit beta type 5 precursor 0.022 0.6835 1
Giardia lamblia Hypothetical protein 0.0123 0.3336 0.488
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.02 0.609 0.891
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0706 0.0865
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0233 0.0341
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0195 0.5927 0.5927
Toxoplasma gondii hypothetical protein 0.0093 0.2275 0.3328
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.006 0.1078 0.1577
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.02 0.609 0.891
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0123 0.3336 0.3336
Loa Loa (eye worm) hypothetical protein 0.0123 0.3336 0.3336
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0133 0.3716 0.5436
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.022 0.6835 0.947
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.3716 0.5436
Schistosoma mansoni serine/threonine protein kinase 0.0133 0.3716 0.3716
Leishmania major protein kinase A catalytic subunit isoform 1 0.02 0.609 0.891
Onchocerca volvulus 0.0036 0.0233 0.0698
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.022 0.6835 1
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0123 0.3336 0.3336
Trypanosoma cruzi Wee1-like protein kinase, putative 0.006 0.1078 0.1577
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Trypanosoma cruzi Wee1-like protein kinase, putative 0.006 0.1078 0.1577
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Giardia lamblia G2/mitotic-specific cyclin B 0.0123 0.3336 0.488
Trypanosoma cruzi CYC2-like cyclin, putative 0.0123 0.3336 0.488
Loa Loa (eye worm) AGC/PKA protein kinase 0.02 0.609 0.609
Plasmodium vivax proteasome subunit beta type-5, putative 0.022 0.6835 1
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.7205 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0233 0.0233
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.3336 0.4084
Echinococcus multilocularis cyclin dependent kinase 0.0133 0.3716 0.3716
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0233 0.0341
Loa Loa (eye worm) hypothetical protein 0.0034 0.0147 0.0147
Trypanosoma cruzi cdc2-related kinase 1 0.0133 0.3716 0.5436
Brugia malayi Proteasome A-type and B-type family protein 0.022 0.6835 0.8367
Toxoplasma gondii ABC1 family protein 0.0036 0.0233 0.0341
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1121 0.1121
Leishmania major hypothetical protein, conserved 0.0036 0.0233 0.0341
Trypanosoma cruzi cyclin, putative 0.0123 0.3336 0.488
Toxoplasma gondii proteasome subunit beta type, putative 0.022 0.6835 1
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Trypanosoma cruzi cdc2-related kinase 1 0.0133 0.3716 0.5436
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0233 0.0341
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Echinococcus multilocularis cyclin dependent kinase 5 0.0133 0.3716 0.3716
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Entamoeba histolytica cyclin family protein 0.0123 0.3336 0.488
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Echinococcus multilocularis cyclin B3 1 0.0123 0.3336 0.3336
Trichomonas vaginalis cyclin D, putative 0.0123 0.3336 0.488
Trichomonas vaginalis AGC family protein kinase 0.02 0.609 0.891
Onchocerca volvulus 0.0036 0.0233 0.0698
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0123 0.3336 0.488
Trichomonas vaginalis esterase, putative 0.0036 0.0233 0.0341
Trypanosoma cruzi cdc2-related kinase 3 0.0133 0.3716 0.5436
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0233 0.0341
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0195 0.5927 0.5927
Brugia malayi beta-lactamase family protein 0.0036 0.0233 0.0285
Echinococcus granulosus cyclin b3 0.0123 0.3336 0.3336
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.3716 0.5436
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.02 0.609 0.891
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Schistosoma mansoni serine/threonine protein kinase 0.02 0.609 0.609
Trypanosoma brucei mitotic cyclin 6 0.0123 0.3336 0.488
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.022 0.6835 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0233 0.0233
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.3336 0.4084
Echinococcus granulosus cyclin B3 1 0.0123 0.3336 0.3336
Echinococcus multilocularis muscleblind protein 1 0.015 0.4307 0.4307
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.02 0.609 0.891
Mycobacterium leprae proteasome (beta subunit) PrcB 0.022 0.6835 1
Giardia lamblia Kinase, CMGC CDK 0.0133 0.3716 0.5436
Entamoeba histolytica PH domain containing protein kinase, putative 0.02 0.609 0.891
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0233 0.0285
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0233 0.0341
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.022 0.6835 0.6835
Brugia malayi beta-lactamase family protein 0.0036 0.0233 0.0285
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0233 0.0233
Trypanosoma cruzi Wee1-like protein kinase, putative 0.006 0.1078 0.1577
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0133 0.3716 0.3716
Onchocerca volvulus 0.0123 0.3336 1
Echinococcus granulosus cyclin dependent kinase 5 0.0133 0.3716 0.3716
Schistosoma mansoni serine/threonine protein kinase 0.0133 0.3716 0.3716
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0133 0.3716 0.5436
Plasmodium falciparum proteasome subunit beta type-5 0.022 0.6835 1
Trichomonas vaginalis cyclin A, putative 0.0123 0.3336 0.488
Plasmodium falciparum protein kinase 5 0.0133 0.3716 0.5436
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0133 0.3716 0.3716
Schistosoma mansoni serine/threonine protein kinase 0.02 0.609 0.609
Leishmania major cyclin 0.0123 0.3336 0.488

Activities

No activities found for this compound.

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

No literature references available for this target.

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