Detailed information for compound 1215122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 4987.23 | Formula: C159H212N40O111P16S
  • H donors: 39 H acceptors: 67 LogP: -34.17 Rotable bonds: 98
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCCc1nc(N)nc2c1ncn2C[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1ccc(nc1=O)N)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(nc1=O)N)O)n1cc(C)c(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O
  • InChi: 1S/C159H212N40O111P16S/c1-63-35-190(150(221)174-129(63)206)107-25-76(295-311(231,232)233)88(280-107)48-271-323(256,257)307-124-98(291-140(119(124)202)186-19-13-103(161)169-146(186)217)58-275-319(248,249)303-82-31-113(196-41-69(7)135(212)180-156(196)227)286-94(82)54-270-316(242,243)300-80-29-111(194-39-67(5)133(210)178-154(194)225)284-92(80)52-268-318(246,247)302-84-33-115(198-43-71(9)137(214)182-158(198)229)288-96(84)56-273-325(260,261)309-127-101(294-143(122(127)205)189-22-16-106(164)172-149(189)220)61-278-326(262,263)310-126-100(293-142(121(126)204)188-21-15-105(163)171-148(188)219)60-277-321(252,253)305-85-34-116(199-44-72(10)138(215)183-159(199)230)289-97(85)57-274-324(258,259)308-125-99(292-141(120(125)203)187-20-14-104(162)170-147(187)218)59-276-320(250,251)304-81-30-112(195-40-68(6)134(211)179-155(195)226)285-93(81)53-269-315(240,241)298-78-27-109(192-37-65(3)131(208)176-152(192)223)281-89(78)49-265-312(234,235)296-75-24-73(45-184-62-166-117-74(17-23-327-11)167-144(165)173-128(117)184)279-87(75)47-264-313(236,237)297-77-26-108(191-36-64(2)130(207)175-151(191)222)282-90(77)50-266-314(238,239)299-79-28-110(193-38-66(4)132(209)177-153(193)224)283-91(79)51-267-317(244,245)301-83-32-114(197-42-70(8)136(213)181-157(197)228)287-95(83)55-272-322(254,255)306-123-86(46-200)290-139(118(123)201)185-18-12-102(160)168-145(185)216/h12-16,18-22,35-44,62,73,75-101,107-116,118-127,139-143,200-205H,17,23-34,45-61H2,1-11H3,(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H2,160,168,216)(H2,161,169,217)(H2,162,170,218)(H2,163,171,219)(H2,164,172,220)(H2,165,167,173)(H,174,206,221)(H,175,207,222)(H,176,208,223)(H,177,209,224)(H,178,210,225)(H,179,211,226)(H,180,212,227)(H,181,213,228)(H,182,214,229)(H,183,215,230)(H2,231,232,233)/t73-,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,139-,140-,141-,142-,143-/m1/s1
  • InChiKey: JOSSDSPJSYHNQS-QCOQFBTNSA-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
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0455 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0249 0.8358 0.8358
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0359 0.0458
Schistosoma mansoni thyroid hormone receptor 0.0151 0.4657 0.4478
Schistosoma mansoni hypothetical protein 0.0108 0.3061 0.2828
Brugia malayi hypothetical protein 0.0235 0.7829 0.7823
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3982 0.3982
Schistosoma mansoni glutaminase 0.0293 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0455 0.01
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0455 0.0426
Schistosoma mansoni survival motor neuron protein 0.0048 0.0783 0.0474
Schistosoma mansoni hypothetical protein 0.005 0.0867 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3982 0.3781
Onchocerca volvulus 0.0056 0.1096 0.2988
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0455 0.01
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3982 0.3982
Loa Loa (eye worm) intermediate filament protein 0.0056 0.1096 0.1096
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0783 0.0755
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0455 1
Echinococcus granulosus intermediate filament protein 0.0056 0.1096 0.14
Echinococcus multilocularis lamin 0.0056 0.1096 0.14
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0359 0.0359
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3982 0.3781
Echinococcus granulosus GPCR family 2 0.005 0.0867 0.1108
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0455 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3982 0.3781
Loa Loa (eye worm) hypothetical protein 0.0037 0.0359 0.0359
Schistosoma mansoni lamin 0.0056 0.1096 0.0798
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0037 0.0359 0.0359
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0455 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.003 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0867 0.1108
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0455 0.01
Schistosoma mansoni hypothetical protein 0.0188 0.6054 0.5922
Schistosoma mansoni alpha glucosidase 0.0039 0.0455 0.0135
Echinococcus multilocularis GPCR, family 2 0.005 0.0867 0.1108
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3982 0.3781
Schistosoma mansoni lamin 0.0056 0.1096 0.0798
Echinococcus multilocularis geminin 0.0188 0.6054 0.7733
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0455 0.01
Loa Loa (eye worm) hypothetical protein 0.0028 0.003 0.003
Echinococcus granulosus lamin dm0 0.0056 0.1096 0.14
Loa Loa (eye worm) glutaminase 2 0.0293 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0455 1
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.3061 0.304
Onchocerca volvulus 0.0056 0.1096 0.2988
Echinococcus granulosus lysosomal alpha glucosidase 0.0177 0.5636 0.7198
Loa Loa (eye worm) transcription factor SMAD2 0.0249 0.8358 0.8358
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3982 0.5087
Loa Loa (eye worm) hypothetical protein 0.0056 0.1096 0.1096
Schistosoma mansoni hypothetical protein 0.005 0.0867 0.0562
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0867 0.1108
Loa Loa (eye worm) hypothetical protein 0.0235 0.7829 0.7829
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.5636 0.7198
Mycobacterium leprae Probable lipase LipE 0.0037 0.0359 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0783 0.0474
Trypanosoma brucei glucosidase, putative 0.0039 0.0455 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.7801 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0113 0.0113
Echinococcus granulosus lamin 0.0056 0.1096 0.14
Leishmania major hypothetical protein, conserved 0.0037 0.0359 0.7733
Brugia malayi RNA binding protein 0.0133 0.3982 0.3964
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0159 0.4951 0.4936
Loa Loa (eye worm) hypothetical protein 0.0159 0.4951 0.4951
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.0113 0.0083
Brugia malayi hypothetical protein 0.0036 0.0324 0.0295
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0324 0.0414
Brugia malayi intermediate filament protein 0.0056 0.1096 0.107
Schistosoma mansoni intermediate filament proteins 0.0056 0.1096 0.0798
Schistosoma mansoni hypothetical protein 0.005 0.0867 0.0562
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0359 0.0329
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0359 0.7733
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0359 0.7733
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.014 0.4235 0.5409
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0867 0.0867
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0455 0.0581
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0455 0.01
Schistosoma mansoni alpha-glucosidase 0.0152 0.4708 0.4531
Mycobacterium ulcerans glutaminase 0.0293 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0359 0.0458
Loa Loa (eye worm) hypothetical protein 0.0037 0.0359 0.0359
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.5636 0.7198
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3982 0.3781
Loa Loa (eye worm) hypothetical protein 0.0108 0.3061 0.3061
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0455 0.01
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0359 0.7733
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0324 0.0414
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.003 0.5
Brugia malayi beta-lactamase 0.0037 0.0359 0.0329
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0359 0.5
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0359 0.0359
Schistosoma mansoni thyroid hormone receptor 0.0151 0.4657 0.4478
Echinococcus granulosus tar DNA binding protein 0.0133 0.3982 0.5087
Brugia malayi Glycosyl hydrolases family 31 protein 0.0177 0.5636 0.5622
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.014 0.4235 0.5409
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0455 0.0581
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0455 0.01
Brugia malayi beta-lactamase family protein 0.0037 0.0359 0.0329
Schistosoma mansoni hypothetical protein 0.0188 0.6054 0.5922
Onchocerca volvulus 0.0048 0.0783 0.1718
Brugia malayi MH2 domain containing protein 0.0249 0.8358 0.8353
Loa Loa (eye worm) hypothetical protein 0.005 0.0867 0.0867
Onchocerca volvulus 0.0102 0.2828 1
Echinococcus multilocularis lamin dm0 0.0056 0.1096 0.14
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0159 0.4951 0.4951
Brugia malayi Calcitonin receptor-like protein seb-1 0.0159 0.4951 0.4936
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0455 0.01
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0867 0.1108
Schistosoma mansoni alpha-glucosidase 0.0152 0.4708 0.4531
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.7829 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0455 0.01
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0455 1
Echinococcus multilocularis musashi 0.0056 0.1096 0.14
Loa Loa (eye worm) hypothetical protein 0.0055 0.1058 0.1058
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0867 0.084
Trichomonas vaginalis glutaminase, putative 0.0293 1 1
Toxoplasma gondii ABC1 family protein 0.0037 0.0359 0.7733
Brugia malayi TAR-binding protein 0.0133 0.3982 0.3964
Echinococcus granulosus geminin 0.0188 0.6054 0.7733
Loa Loa (eye worm) beta-lactamase 0.0037 0.0359 0.0359
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.1096 0.1096
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.1096 0.107
Schistosoma mansoni hypothetical protein 0.005 0.0867 0.0562
Brugia malayi Latrophilin receptor protein 2 0.005 0.0867 0.084
Echinococcus multilocularis thyroid hormone receptor alpha 0.0151 0.4657 0.5949
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0359 0.0036
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0359 0.0036
Loa Loa (eye worm) hypothetical protein 0.0037 0.0359 0.0359
Loa Loa (eye worm) glutaminase 0.0293 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3982 0.3964
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0177 0.5636 0.5636
Loa Loa (eye worm) hypothetical protein 0.0037 0.0359 0.0359
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.7829 1
Loa Loa (eye worm) RNA binding protein 0.0133 0.3982 0.3982
Schistosoma mansoni hypothetical protein 0.014 0.4235 0.4042
Brugia malayi beta-lactamase family protein 0.0037 0.0359 0.0329
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0867 0.1108

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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