Detailed information for compound 975489

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1076.66 | Formula: C53H78ClN5O16
  • H donors: 7 H acceptors: 9 LogP: 5.42 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)OC(=O)NNC(=O)c2ccc3c(c2)nc([nH]3)c2cccc(c2O)Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
  • InChi: 1S/C53H78ClN5O16/c1-15-37-53(10,67)43(63)27(4)39(60)25(2)23-51(8,68-13)44(74-49-41(62)36(59(11)12)21-26(3)70-49)28(5)42(29(6)48(65)72-37)73-38-24-52(9,69-14)45(30(7)71-38)75-50(66)58-57-47(64)31-19-20-34-35(22-31)56-46(55-34)32-17-16-18-33(54)40(32)61/h16-20,22,25-30,36-38,41-45,49,61-63,67H,15,21,23-24H2,1-14H3,(H,55,56)(H,57,64)(H,58,66)/t25-,26-,27+,28+,29-,30+,36+,37-,38+,41-,42+,43-,44-,45+,49+,51-,52-,53-/m1/s1
  • InChiKey: ITIARHCCUQHDFP-ZTOYJTRTSA-N  


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
Toxoplasma gondii DNA topoisomerase I, putative 0.0203 0.2504 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0162 0.1934 0.6771
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.4198 1
Brugia malayi glutathione reductase 0.0041 0.0248 0.0447
Leishmania major DNA topoisomerase IB, large subunit 0.0152 0.1795 0.4276
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0051 0.0391 0.0932
Trichomonas vaginalis ras-dva small GTPase, putative 0.0062 0.0541 0.0638
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0456 0.0527
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Loa Loa (eye worm) hypothetical protein 0.0176 0.2123 0.748
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0154 0.1817 1
Loa Loa (eye worm) Ras protein let-60 0.0062 0.0541 0.1545
Plasmodium vivax glutathione reductase, putative 0.0041 0.0248 0.0502
Leishmania major mitochondrial DNA polymerase beta 0.0325 0.4198 1
Brugia malayi hypoxia-induced factor 1 0.0162 0.1934 0.6771
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0152 0.1795 0.3916
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0248 0.0447
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Loa Loa (eye worm) DNA topoisomerase I 0.0203 0.2504 0.8911
Brugia malayi polk-prov protein 0.0034 0.0151 0.0083
Toxoplasma gondii thioredoxin reductase 0.0041 0.0248 0.0502
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.1117 0.5418
Onchocerca volvulus 0.0039 0.0221 0.0297
Toxoplasma gondii hypothetical protein 0.0052 0.0411 0.1187
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0202 0.0481
Schistosoma mansoni microtubule-associated protein tau 0.0744 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0093 0.0973 0.4719
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.4198 1
Trichomonas vaginalis dexras1, putative 0.0062 0.0541 0.0638
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.1117 0.5418
Trypanosoma brucei unspecified product 0.0037 0.0202 0.0481
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0093 0.0973 0.4719
Brugia malayi PAS domain containing protein 0.0052 0.041 0.1054
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0301 0.0718
Mycobacterium ulcerans hypothetical protein 0.0171 0.2061 1
Leishmania major trypanothione reductase 0.0041 0.0248 0.0591
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0301 0.0718
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0093 0.0973 0.4719
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.1117 0.1705
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Plasmodium vivax topoisomerase I, putative 0.0203 0.2504 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0317 0.0756
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0256 0.0128
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Echinococcus granulosus DNA topoisomerase 1 0.0203 0.2504 0.2419
Giardia lamblia Fructose-bisphosphate aldolase 0.0315 0.4052 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.1117 0.5418
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0317 0.0176
Onchocerca volvulus 0.0255 0.3224 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.041 0.0285
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.182 0.3978
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0301 0.0437
Brugia malayi Ras protein let-60 0.0062 0.0541 0.1545
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0093 0.0973 0.4719
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0154 0.1817 0.8675
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0224 0.2794 1
Brugia malayi Pre-SET motif family protein 0.0224 0.2794 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.182 0.4334
Echinococcus multilocularis DNA topoisomerase 1 0.0203 0.2504 0.2406
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0317 0.0176
Trichomonas vaginalis rap1 and, putative 0.0062 0.0541 0.0638
Echinococcus multilocularis microtubule associated protein 2 0.0744 1 1
Trypanosoma brucei trypanothione reductase 0.0041 0.0248 0.0591
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.182 0.4334
Brugia malayi Thioredoxin reductase 0.0041 0.0248 0.0447
Brugia malayi DNA topoisomerase I 0.0203 0.2504 0.8911
Brugia malayi Ras-related protein R-Ras2 0.0062 0.0541 0.1545
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0152 0.1795 0.4276
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.4052 1
Trichomonas vaginalis set domain proteins, putative 0.0255 0.3224 0.7792
Loa Loa (eye worm) hypothetical protein 0.0034 0.0151 0.0083
Schistosoma mansoni DNA topoisomerase type I 0.0152 0.1795 0.1688
Echinococcus granulosus single minded 2 0.0039 0.0221 0.011
Trichomonas vaginalis GTP-binding protein rit, putative 0.0062 0.0541 0.0638
Trichomonas vaginalis ral, putative 0.0062 0.0541 0.0638
Echinococcus granulosus ras gtpase 0.0062 0.0541 0.0433
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0154 0.1817 0.8817
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0093 0.0973 0.4719
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0129 0.0017
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.4052 1
Trichomonas vaginalis rheb, putative 0.0062 0.0541 0.0638
Loa Loa (eye worm) glutathione reductase 0.0041 0.0248 0.0447
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0301 0.0437
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0325 0.4198 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0541 0.1545
Mycobacterium tuberculosis Conserved hypothetical protein 0.0171 0.2061 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0317 0.0176
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0248 0.1204
Echinococcus granulosus dna polymerase kappa 0.0045 0.0301 0.0191
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0151 0.0359
Treponema pallidum fructose-bisphosphate aldolase 0.0315 0.4052 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Schistosoma mansoni DNA topoisomerase type I 0.0203 0.2504 0.2406
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Leishmania major DNA topoisomerase type IB small subunit 0.0051 0.0391 0.0932
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0256 0.0145
Echinococcus multilocularis ras gtpase 0.0062 0.0541 0.0417
Brugia malayi hypothetical protein 0.0176 0.2123 0.748
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0151 0.0359
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Mycobacterium tuberculosis Probable reductase 0.0093 0.0973 0.4719
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0051 0.0391 0.0363
Schistosoma mansoni single-minded 0.0052 0.041 0.0285
Schistosoma mansoni DNA topoisomerase type I 0.0152 0.1795 0.1688
Brugia malayi bHLH-PAS transcription factor 0.0039 0.0221 0.0345
Plasmodium falciparum topoisomerase I 0.0203 0.2504 1
Echinococcus multilocularis dna polymerase kappa 0.0045 0.0301 0.0175
Echinococcus multilocularis transfer RNA-Lys 0.0039 0.0221 0.0093
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0248 0.0502

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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