Detailed information for compound 405188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1061.21 | Formula: C51H74N13O12+
  • H donors: 13 H acceptors: 12 LogP: -1.71 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1[nH]c[n+](c1)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(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
  • InChiKey: AQEHDPLGKJACRE-UHFFFAOYSA-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
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0233 0.0285
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1121 0.1345
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.022 0.6835 0.6835
Entamoeba histolytica cell division protein kinase 2, putative 0.0133 0.3716 0.5436
Brugia malayi Protein kinase domain containing protein 0.0133 0.3716 0.4549
Trypanosoma cruzi cyclin, putative 0.0123 0.3336 0.488
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Onchocerca volvulus 0.0036 0.0233 0.0698
Trypanosoma cruzi CYC2-like cyclin, putative 0.0123 0.3336 0.488
Schistosoma mansoni serine/threonine protein kinase 0.0133 0.3716 0.3716
Giardia lamblia Kinase, AGC PKA 0.02 0.609 0.891
Trypanosoma cruzi cyclin, putative 0.0123 0.3336 0.488
Plasmodium vivax proteasome subunit beta type-5, putative 0.022 0.6835 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0706 0.0706
Loa Loa (eye worm) hypothetical protein 0.0129 0.3553 0.3553
Brugia malayi beta-lactamase 0.0036 0.0233 0.0285
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0195 0.5927 0.5927
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0309 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1121 0.164
Plasmodium falciparum cyclin 0.0123 0.3336 0.488
Plasmodium falciparum protein kinase 5 0.0133 0.3716 0.5436
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0233 0.0233
Loa Loa (eye worm) AGC/PKA protein kinase 0.02 0.609 0.609
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.022 0.6835 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.022 0.6835 1
Brugia malayi beta-lactamase family protein 0.0036 0.0233 0.0285
Echinococcus granulosus cyclin dependent kinase 0.0133 0.3716 0.3716
Loa Loa (eye worm) hypothetical protein 0.015 0.4307 0.4307
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.02 0.609 0.891
Leishmania major proteasome beta 5 subunit, putative 0.022 0.6835 1
Trypanosoma cruzi cdc2-related kinase 1 0.0133 0.3716 0.5436
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0233 0.0341
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Loa Loa (eye worm) cyclin domain-containing protein 0.0123 0.3336 0.3336
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0133 0.3716 0.3716
Trypanosoma brucei proteasome subunit beta type-5, putative 0.022 0.6835 1
Echinococcus granulosus cyclin b3 0.0123 0.3336 0.3336
Schistosoma mansoni cyclin B3 0.0123 0.3336 0.3336
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0233 0.0341
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.022 0.6835 0.6835
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.02 0.609 0.891
Giardia lamblia G2/mitotic-specific cyclin B 0.0123 0.3336 0.488
Brugia malayi beta-lactamase family protein 0.0036 0.0233 0.0285
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.02 0.609 0.891
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0233 0.0233
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1121 0.1345
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.022 0.6835 0.947
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0046 0.0595 0.0595
Onchocerca volvulus 0.0036 0.0233 0.0698
Leishmania major cyclin 0.0123 0.3336 0.488
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Giardia lamblia Cyclin A 0.0123 0.3336 0.488
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Entamoeba histolytica cyclin, putative 0.0123 0.3336 0.488
Echinococcus granulosus proteasome prosome macropain 0.022 0.6835 0.6835
Echinococcus multilocularis cyclin dependent kinase 5 0.0133 0.3716 0.3716
Trichomonas vaginalis AGC family protein kinase 0.02 0.609 0.891
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Plasmodium vivax protein kinase Crk2 0.0133 0.3716 0.5436
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.02 0.609 0.891
Brugia malayi Cyclin, N-terminal domain containing protein 0.0258 0.8168 1
Schistosoma mansoni hypothetical protein 0.0034 0.0147 0.0147
Brugia malayi Proteasome A-type and B-type family protein 0.022 0.6835 0.8367
Trypanosoma cruzi cdc2-related kinase 3 0.0133 0.3716 0.5436
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.02 0.609 0.891
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.3716 0.5436
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.3716 0.5436
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0133 0.3716 0.3716
Echinococcus multilocularis muscleblind protein 0.015 0.4307 0.4307
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.02 0.609 0.891
Trypanosoma cruzi cdc2-related kinase 1 0.0133 0.3716 0.5436
Giardia lamblia Kinase, CMGC CDK 0.0133 0.3716 0.5436
Echinococcus multilocularis cyclin B 0.0123 0.3336 0.3336
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.3336 0.4084
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.006 0.1078 0.1577
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Entamoeba histolytica PH domain containing protein kinase, putative 0.02 0.609 0.891
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0233 0.0341
Trypanosoma brucei cdc2-related kinase 3 0.0133 0.3716 0.5436
Leishmania major protein kinase A catalytic subunit isoform 1 0.02 0.609 0.891
Schistosoma mansoni cyclin B 0.0123 0.3336 0.3336
Trichomonas vaginalis cyclin A, putative 0.0123 0.3336 0.488
Toxoplasma gondii AGC kinase 0.02 0.609 0.891
Schistosoma mansoni serine/threonine protein kinase 0.0133 0.3716 0.3716
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1121 0.1345
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1121 0.1121
Brugia malayi cell division control protein 2 homolog 0.0133 0.3716 0.4549
Echinococcus multilocularis muscleblind protein 1 0.015 0.4307 0.4307
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Toxoplasma gondii ABC1 family protein 0.0036 0.0233 0.0341
Trypanosoma cruzi Wee1-like protein kinase, putative 0.006 0.1078 0.1577
Trichomonas vaginalis cyclin D, putative 0.0123 0.3336 0.488
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Giardia lamblia Kinase, CMGC CDK 0.0133 0.3716 0.5436
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.3336 0.4084
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0233 0.0341
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0233 0.0341
Entamoeba histolytica cyclin family protein 0.0123 0.3336 0.488
Brugia malayi RNA, U transporter 1 0.0082 0.1885 0.2308
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.02 0.609 0.7455
Echinococcus multilocularis cyclin B3 1 0.0123 0.3336 0.3336
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0133 0.3716 0.5436
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0133 0.3716 0.3716
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1121 0.164
Onchocerca volvulus 0.0036 0.0233 0.0698
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.022 0.6835 1
Trypanosoma cruzi cyclin 6, putative 0.0123 0.3336 0.488
Schistosoma mansoni serine/threonine protein kinase 0.02 0.609 0.609
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0233 0.0341
Loa Loa (eye worm) hypothetical protein 0.0034 0.0147 0.0147
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Brugia malayi Cyclin, N-terminal domain containing protein 0.0123 0.3336 0.4084
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0133 0.3716 0.3716
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.7205 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0133 0.3716 0.3716
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.02 0.609 0.609
Echinococcus granulosus cyclin B 0.0123 0.3336 0.3336
Plasmodium falciparum proteasome subunit beta type-5 0.022 0.6835 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.022 0.6835 0.6835
Schistosoma mansoni serine/threonine protein kinase 0.02 0.609 0.609
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.3716 0.5436
Toxoplasma gondii hypothetical protein 0.0093 0.2275 0.3328
Trichomonas vaginalis cyclin D, putative 0.0123 0.3336 0.488
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.02 0.609 0.891
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.3336 0.488
Trypanosoma cruzi cdc2-related kinase 3 0.0133 0.3716 0.5436
Schistosoma mansoni hypothetical protein 0.0309 1 1
Echinococcus granulosus cyclin B3 1 0.0123 0.3336 0.3336
Trypanosoma cruzi Wee1-like protein kinase, putative 0.006 0.1078 0.1577
Echinococcus multilocularis cyclin dependent kinase 1 0.0133 0.3716 0.3716
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1121 0.1121
Echinococcus multilocularis cyclin b3 0.0123 0.3336 0.3336
Echinococcus granulosus cyclin dependent kinase 1 0.0133 0.3716 0.3716
Trypanosoma brucei wee1-like protein kinase 0.006 0.1078 0.1577
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Leishmania major hypothetical protein, conserved 0.0036 0.0233 0.0341
Trypanosoma cruzi Wee1-like protein kinase, putative 0.006 0.1078 0.1577
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1121 0.1274
Mycobacterium leprae proteasome (beta subunit) PrcB 0.022 0.6835 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1121 0.1121
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0706 0.0865
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0133 0.3716 0.5436
Echinococcus granulosus muscleblind protein 0.015 0.4307 0.4307
Entamoeba histolytica cell division protein kinase 2, putative 0.0133 0.3716 0.5436
Loa Loa (eye worm) hypothetical protein 0.0123 0.3336 0.3336
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0195 0.5927 0.5927
Trichomonas vaginalis cyclin B3, putative 0.0123 0.3336 0.488
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Entamoeba histolytica cyclin family protein 0.0123 0.3336 0.488
Giardia lamblia Hypothetical protein 0.0123 0.3336 0.488
Schistosoma mansoni serine/threonine protein kinase 0.02 0.609 0.609
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0233 0.0341
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0123 0.3336 0.3336
Trichomonas vaginalis esterase, putative 0.0036 0.0233 0.0341
Toxoplasma gondii proteasome subunit beta type, putative 0.022 0.6835 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.02 0.609 0.891
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0123 0.3336 0.3336
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.02 0.609 0.891
Giardia lamblia Proteasome subunit beta type 5 precursor 0.022 0.6835 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0258 0.8168 0.8168
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.02 0.609 0.609
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0147 0.018
Trypanosoma brucei cdc2-related kinase 1 0.0133 0.3716 0.5436
Trypanosoma brucei mitotic cyclin 6 0.0123 0.3336 0.488
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Schistosoma mansoni cyclins 0.0123 0.3336 0.3336
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0133 0.3716 0.5436
Loa Loa (eye worm) hypothetical protein 0.015 0.4307 0.4307
Brugia malayi Muscleblind-like protein 0.015 0.4307 0.5272
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0233 0.0233
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Entamoeba histolytica cyclin, putative 0.0123 0.3336 0.488
Loa Loa (eye worm) hypothetical protein 0.0123 0.3336 0.3336
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1121 0.1121
Loa Loa (eye worm) beta-lactamase 0.0036 0.0233 0.0233
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.006 0.1078 0.1577
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.02 0.609 0.891
Echinococcus multilocularis cyclin dependent kinase 0.0133 0.3716 0.3716
Echinococcus granulosus cyclin dependent kinase 5 0.0133 0.3716 0.3716
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0233 0.0341
Loa Loa (eye worm) AGC/PKA protein kinase 0.02 0.609 0.609
Loa Loa (eye worm) hypothetical protein 0.0049 0.0706 0.0706
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0233 0.0341
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Echinococcus multilocularis snurportin 1 0.0309 1 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.02 0.609 0.891
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.022 0.6835 1
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Trichomonas vaginalis cyclins, putative 0.0123 0.3336 0.488
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0233 0.0233
Leishmania major protein kinase A catalytic subunit 0.02 0.609 0.891
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Echinococcus multilocularis cyclins 0.0123 0.3336 0.3336
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0123 0.3336 0.488
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233
Leishmania major protein kinase A catalytic subunit isoform 2 0.02 0.609 0.891
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0706 0.0865
Toxoplasma gondii AGC kinase 0.02 0.609 0.891
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Echinococcus granulosus cyclins 0.0123 0.3336 0.3336
Onchocerca volvulus 0.0123 0.3336 1
Trichomonas vaginalis cyclin B, putative 0.0123 0.3336 0.488
Mycobacterium ulcerans proteasome PrcB 0.022 0.6835 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0233 0.0233

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5 % In vivo agonist angiotensin II like activity was measured in rat blood pressure assay ChEMBL. 3351849
Activity (functional) = 10 % In vitro agonist angiotensin II like activity was measured in the rabbit aorta strip assay ChEMBL. 3351849

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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