Detailed information for compound 1178616

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2258.42 | Formula: C99H144N26O33S
  • H donors: 18 H acceptors: 33 LogP: -13.67 Rotable bonds: 58
    Rule of 5 violations (Lipinski): 4
  • SMILES: SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N)O)O)O)O)O)O)O)O)N
  • InChi: 1S/C99H144N26O33S/c100-58(49-159)91(150)117-24-8-16-66(117)99(158)125-48-57(133)32-74(125)90(149)109-40-82(141)116-23-7-15-65(116)98(157)124-47-56(132)31-73(124)89(148)108-39-81(140)115-22-6-14-64(115)97(156)123-46-55(131)30-72(123)88(147)107-38-80(139)114-21-5-13-63(114)96(155)122-45-54(130)29-71(122)87(146)106-37-79(138)113-20-4-12-62(113)95(154)121-44-53(129)28-70(121)86(145)105-36-78(137)112-19-3-11-61(112)94(153)120-43-52(128)27-69(120)85(144)104-35-77(136)111-18-2-10-60(111)93(152)119-42-51(127)26-68(119)84(143)103-34-76(135)110-17-1-9-59(110)92(151)118-41-50(126)25-67(118)83(142)102-33-75(101)134/h50-74,126-133,159H,1-49,100H2,(H2,101,134)(H,102,142)(H,103,143)(H,104,144)(H,105,145)(H,106,146)(H,107,147)(H,108,148)(H,109,149)/t50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m1/s1
  • InChiKey: XXSHUIIMGMMJFP-YOVVGYHUSA-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
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.1615 0.6117
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.2511 0.1874
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0288 0.0288
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1615 0.5813
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.5223 0.5223
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0567 0.0567
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0207 0.0014
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.2632 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0567 0.1495
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.5223 0.5223
Brugia malayi hypothetical protein 0.0051 0.2632 0.277
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0567 0.1495
Echinococcus granulosus muscleblind protein 0.0146 0.8658 0.8658
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0567 0.0567
Echinococcus granulosus mitogen activated protein kinase 0.005 0.2511 0.2511
Schistosoma mansoni cpg binding protein 0.0062 0.3289 0.3289
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.1615 0.6117
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0567 0.0567
Schistosoma mansoni cpg binding protein 0.0058 0.3078 0.3078
Leishmania major DNA polymerase eta, putative 0.0019 0.0567 0.1495
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.2511 0.9503
Schistosoma mansoni cpg binding protein 0.0062 0.3289 0.3289
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0013 0.0204 0.039
Brugia malayi Muscleblind-like protein 0.0146 0.8658 0.9113
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0831 0.0831
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0204 0.0215
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0567 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.05 0.0526
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.2632 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0567 0.0567
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0288 0.0288
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0567 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trypanosoma brucei protein kinase, putative 0.005 0.2511 0.9505
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.2632 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.1615 0.6117
Schistosoma mansoni alpha glucosidase 0.0035 0.1615 0.1615
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0567 0.1495
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0567 0.1495
Echinococcus multilocularis cpg binding protein 0.0062 0.3289 0.3289
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0567 0.0597
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0515 0.0515
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.2632 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0567 0.0567
Schistosoma mansoni serine/threonine protein kinase 0.005 0.2511 0.2511
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.1615 0.5813
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.2511 0.2643
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.2511 0.9503
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.5223 0.5223
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0288 0.0288
Trichomonas vaginalis helicase, putative 0.0013 0.0207 0.0014
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.2511 0.2511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0567 0.1495
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0124 0.7238 0.7238
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0207 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Echinococcus multilocularis muscleblind protein 0.0146 0.8658 0.8658
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.1615 0.6117
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.1615 0.6117
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.9501 0.9501
Schistosoma mansoni DNA polymerase eta 0.0019 0.0567 0.0567
Onchocerca volvulus 0.0092 0.5228 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0058 0.3078 0.3239
Trypanosoma brucei glucosidase, putative 0.0035 0.1615 0.5829
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.1615 0.6117
Leishmania major hypothetical protein, conserved 0.0051 0.2632 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.1615 0.17
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.2511 0.2511
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0207 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Echinococcus multilocularis muscleblind protein 1 0.0146 0.8658 0.8658
Loa Loa (eye worm) hypothetical protein 0.0051 0.2632 0.277
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0567 0.1573
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0567 0.1495
Giardia lamblia Kinase, CMGC MAPK 0.005 0.2511 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.1615 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2511 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0207 0.0014
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.2511 0.2511
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.5223 0.5223
Echinococcus granulosus cpg binding protein 0.0062 0.3289 0.3289
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.2632 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Schistosoma mansoni alpha-glucosidase 0.0137 0.809 0.809
Echinococcus multilocularis dna polymerase eta 0.0019 0.0567 0.0567
Trypanosoma brucei glycosyl hydrolase-like protein 0.0013 0.0204 0.004
Brugia malayi hypothetical protein 0.0033 0.1475 0.1552
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.5223 0.5223
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0567 0.1528
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.2511 0.9505
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.9501 0.9501
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0515 0.0542
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.5223 0.5223
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Loa Loa (eye worm) hypothetical protein 0.0019 0.0567 0.0597
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.9501 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0567 0.1528
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.2511 0.9503
Echinococcus granulosus dna polymerase eta 0.0019 0.0567 0.0567
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.9501 0.9501
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0567 0.0597
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0288 0.0288
Leishmania major DNA polymerase kappa, putative 0.0019 0.0567 0.1495
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0831 0.0831
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0207 0.0014
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.2511 0.9503
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.2632 0.2126
Schistosoma mansoni hypothetical protein 0.0023 0.0831 0.0831
Loa Loa (eye worm) hypothetical protein 0.0146 0.8658 0.9113
Toxoplasma gondii histone lysine methyltransferase SET1 0.0111 0.6398 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0567 0.1528
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.5223 0.5223
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0207 0.0014
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.2511 0.9503
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0567 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.9501 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0567 0.1573
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2511 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0567 0.2571
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2511 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1615 0.5813
Schistosoma mansoni alpha-glucosidase 0.0137 0.809 0.809
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.1615 0.1615
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0288 0.0288
Brugia malayi MAP kinase sur-1 0.005 0.2511 0.2643
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.2632 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Onchocerca volvulus 0.0058 0.3078 0.5887
Loa Loa (eye worm) hypothetical protein 0.0013 0.0204 0.0215
Trypanosoma brucei unspecified product 0.0019 0.0567 0.1528
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0515 0.0515
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0207 0.0014
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0207 0.0014
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.5223 0.5498
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.2511 0.9503
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.1615 0.6117
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0567 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.1615 0.1615
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0567 0.1528
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.1615 0.6117
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0207 0.0014
Echinococcus granulosus dna polymerase kappa 0.0019 0.0567 0.0567
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2511 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.1615 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0567 0.0597
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.1615 0.6117
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0567 0.1528
Brugia malayi CXXC zinc finger family protein 0.0058 0.3078 0.3239
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.5223 0.5498
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.1615 0.17
Loa Loa (eye worm) hypothetical protein 0.0146 0.8658 0.9113

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Binding affinity to mouse recombinant HSP47 expressed in Escherichia coli JM109 after 10 mins by surface plasmon resonance assay ChEMBL. 20471275

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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