Detailed information for compound 402055

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2855.01 | Formula: C122H185N32O34P5Si2
  • H donors: 15 H acceptors: 23 LogP: 5.5 Rotable bonds: 57
    Rule of 5 violations (Lipinski): 4
  • SMILES: Nc1[nH]c(=O)c2c(n1)n(cn2)[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]1CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)n1cc(C)c(=O)[nH]c1=O)[O-])n1cnc2c1nc(N)[nH]c2=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[C@@H]1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)n1cnc2c1nc(N)[nH]c2=O)[O-])n1cnc2c1ncnc2N)[O-])n1cnc2c1nc(N)[nH]c2=O)[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC
  • InChi: 1S/C92H110N27O34P5Si2.5C6H15N/c1-47-34-114(90(125)113-81(47)120)64-28-56(63(147-64)40-141-159(91(2,3)4,48-20-12-8-13-21-48)49-22-14-9-15-23-49)152-157(132,133)139-38-61-55(32-68(145-61)118-45-103-73-79(118)107-88(96)111-84(73)123)151-156(130,131)138-37-60-54(31-67(144-60)117-44-102-72-78(117)106-87(95)110-83(72)122)150-155(128,129)137-36-59-53(30-66(143-59)116-43-101-71-77(116)105-86(94)109-82(71)121)149-154(126,127)136-35-58-52(29-65(142-58)115-42-100-70-75(93)98-41-99-76(70)115)148-158(134,135)140-39-62-57(33-69(146-62)119-46-104-74-80(119)108-89(97)112-85(74)124)153-160(92(5,6)7,50-24-16-10-17-25-50)51-26-18-11-19-27-51;5*1-4-7(5-2)6-3/h8-27,34,41-46,52-69H,28-33,35-40H2,1-7H3,(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H2,93,98,99)(H,113,120,125)(H3,94,105,109,121)(H3,95,106,110,122)(H3,96,107,111,123)(H3,97,108,112,124);5*4-6H2,1-3H3/t52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+;;;;;/m0...../s1
  • InChiKey: PRULSAPGHBIYOZ-PVXNZMTOSA-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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.026 0.7205 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0015 0.0099 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0015 0.0099 0.0096
Plasmodium falciparum importin beta, putative 0.0023 0.0328 0.0414
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0031 0.0001
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0015 0.0099 0.0069
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0018 0.0204 0.1117
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0015 0.0099 0.0096
Brugia malayi hypothetical protein 0.0047 0.1033 0.1033
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0017 0.0154 0.0154
Echinococcus multilocularis snurportin 1 0.0242 0.6687 0.6677
Brugia malayi thymidylate synthase 0.0099 0.2534 0.2534
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0012 0.0031 0.0001
Echinococcus multilocularis dihydrofolate reductase 0.0356 1 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0017 0.0154 0.0172
Brugia malayi RNA, U transporter 1 0.0064 0.154 0.154
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.026 0.7205 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0099 0.2534 0.2512
Loa Loa (eye worm) hypothetical protein 0.0021 0.0274 0.0274
Echinococcus multilocularis thymidylate synthase 0.0099 0.2534 0.2512
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0015 0.0099 0.0069
Schistosoma mansoni ran 0.0017 0.0154 0.0125
Toxoplasma gondii HEAT repeat-containing protein 0.0023 0.0328 0.0414
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0017 0.0154 0.0125
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0356 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0021 0.0285 0.0285
Echinococcus granulosus lamin 0.0021 0.0285 0.0256
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.026 0.7205 1
Loa Loa (eye worm) dihydrofolate reductase 0.0356 1 1
Echinococcus multilocularis musashi 0.0021 0.0285 0.0256
Leishmania major dihydrofolate reductase-thymidylate synthase 0.026 0.7205 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0242 0.6687 0.6687
Echinococcus granulosus thymidylate synthase 0.0099 0.2534 0.2512
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0017 0.0154 1
Plasmodium vivax importin-beta 2, putative 0.0023 0.0328 0.0414
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0031 0.0001
Entamoeba histolytica hypothetical protein 0.0018 0.0204 1
Leishmania major GTP-binding protein, putative 0.0017 0.0154 0.0172
Trypanosoma cruzi importin beta-1 subunit, putative 0.0018 0.0204 0.0241
Echinococcus granulosus dihydrofolate reductase 0.0356 1 1
Brugia malayi Dihydrofolate reductase 0.0356 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0027 0.0447 0.0447
Schistosoma mansoni lamin 0.0021 0.0285 0.0256
Leishmania major importin beta-1 subunit, putative 0.0018 0.0204 0.0241
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0015 0.0099 0.0096
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0012 0.003 0.003
Echinococcus multilocularis lamin 0.0021 0.0285 0.0256
Mycobacterium ulcerans thymidylate synthase 0.0099 0.2534 0.2459
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0017 0.0154 0.0172
Onchocerca volvulus 0.0099 0.2534 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0039 0.0807 0.0807
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0356 1 1
Schistosoma mansoni hypothetical protein 0.0242 0.6687 0.6677
Schistosoma mansoni importin beta-1 0.0023 0.0328 0.0299
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0039 0.0807 0.0807
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.026 0.7205 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0012 0.003 0.003
Mycobacterium tuberculosis Hypothetical protein 0.0047 0.1033 0.1005
Echinococcus granulosus importin subunit beta 1 0.0023 0.0328 0.0299
Loa Loa (eye worm) intermediate filament protein 0.0021 0.0285 0.0285
Echinococcus multilocularis lamin dm0 0.0021 0.0285 0.0256
Echinococcus granulosus GTP binding nuclear protein Ran 0.0017 0.0154 0.0125
Brugia malayi intermediate filament protein 0.0021 0.0285 0.0285
Trichomonas vaginalis ran, putative 0.0017 0.0154 0.059
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0012 0.0031 0.0001
Echinococcus granulosus intermediate filament protein 0.0021 0.0285 0.0256
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0015 0.0099 0.0069
Schistosoma mansoni dihydrofolate reductase 0.0356 1 1
Brugia malayi Latrophilin receptor protein 2 0.0012 0.003 0.003
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0047 0.1033 0.1397
Schistosoma mansoni intermediate filament proteins 0.0021 0.0285 0.0256
Schistosoma mansoni lamin 0.0021 0.0285 0.0256
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0017 0.0154 0.0172
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0015 0.0099 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0015 0.0099 0.0096
Brugia malayi Importin beta-1 subunit 0.0023 0.0328 0.0328
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0099 0.2534 0.2511
Trichomonas vaginalis importin beta-1, putative 0.0018 0.0204 0.1117
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0015 0.0099 0.0099
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0017 0.0154 0.0172
Schistosoma mansoni ran 0.0017 0.0154 0.0125
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0328 0.0414
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0017 0.0154 0.0172
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0018 0.0204 0.1117
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0015 0.0099 0.0096
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.026 0.7205 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0356 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.0039 0.0807 0.0807
Toxoplasma gondii exonuclease III APE 0.0015 0.0099 0.0096
Brugia malayi isocitrate dehydrogenase 0.0012 0.0031 0.0031
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0015 0.0099 0.0096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0039 0.0807 0.0807
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0031 0.0001
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0328 0.0414
Echinococcus multilocularis importin subunit beta 1 0.0023 0.0328 0.0299
Brugia malayi Isocitrate dehydrogenase 0.0012 0.0031 0.0031
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0017 0.0154 0.0172
Echinococcus granulosus snurportin 1 0.0242 0.6687 0.6677
Loa Loa (eye worm) hypothetical protein 0.0021 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0027 0.0447 0.0447
Echinococcus granulosus lamin dm0 0.0021 0.0285 0.0256
Loa Loa (eye worm) hypothetical protein 0.0012 0.003 0.003
Chlamydia trachomatis dihydrofolate reductase 0.0356 1 0.5
Schistosoma mansoni ap endonuclease 0.0015 0.0099 0.0069
Entamoeba histolytica Ran family GTPase 0.0017 0.0154 0.5279
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0017 0.0154 0.0154
Loa Loa (eye worm) thymidylate synthase 0.0099 0.2534 0.2534
Brugia malayi exodeoxyribonuclease III family protein 0.0015 0.0099 0.0099
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0012 0.0031 0.0001
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1033 1
Schistosoma mansoni hypothetical protein 0.0027 0.0447 0.0418
Echinococcus multilocularis isocitrate dehydrogenase 0.0012 0.0031 0.0001
Brugia malayi Intermediate filament tail domain containing protein 0.0021 0.0285 0.0285
Schistosoma mansoni ap endonuclease 0.0015 0.0099 0.0069
Loa Loa (eye worm) isocitrate dehydrogenase 0.0012 0.0031 0.0031

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 40 uM Cytotoxicity was measured against MT-4 cells using MTT assay. ChEMBL. 9733490
IC50 (functional) = 6 uM In vitro inhibitory activity for cytopathicities induced by HIV-1III B against MT-4 cells. ChEMBL. 9733490

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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