Detailed information for compound 2167887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2308.08 | Formula: C101H157N27O29S3
  • H donors: 28 H acceptors: 30 LogP: -4 Rotable bonds: 89
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)Cc1[nH]cnc1)CS)CCCNC(=N)N)CC(=O)O)CC(C)C)CO)CC(C)C)CC(=O)O)CC(C)C)CCC(=O)O)C)CC(=O)N
  • InChi: InChI=1S/C101H157N27O29S3/c1-48(2)33-62(86(142)111-60(25-26-77(131)132)83(139)110-53(11)81(137)114-67(39-76(102)130)91(147)112-61(27-32-160-12)85(141)124-72(45-158)95(151)122-70(36-51(7)8)98(154)128-31-18-24-75(128)100(156)157)116-93(149)69(41-79(135)136)121-87(143)63(34-49(3)4)115-89(145)65(37-54-42-108-57-20-14-13-19-56(54)57)118-94(150)71(44-129)123-88(144)64(35-50(5)6)117-92(148)68(40-78(133)134)120-84(140)59(22-16-29-107-101(103)104)113-97(153)74-23-17-30-127(74)99(155)80(52(9)10)126-96(152)73(46-159)125-90(146)66(38-55-43-105-47-109-55)119-82(138)58-21-15-28-106-58/h13-14,19-20,42-43,47-53,58-75,80,106,108,129,158-159H,15-18,21-41,44-46H2,1-12H3,(H2,102,130)(H,105,109)(H,110,139)(H,111,142)(H,112,147)(H,113,153)(H,114,137)(H,115,145)(H,116,149)(H,117,148)(H,118,150)(H,119,138)(H,120,140)(H,121,143)(H,122,151)(H,123,144)(H,124,141)(H,125,146)(H,126,152)(H,131,132)(H,133,134)(H,135,136)(H,156,157)(H4,103,104,107)/t53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-/m0/s1
  • InChiKey: YSKZRNFKZLWXRG-ZHTKBQOPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, beta References
Homo sapiens tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, theta References
Homo sapiens tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, eta References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma brucei 14-3-3 protein 2 Get druggable targets OG5_126706 All targets in OG5_126706
Brugia malayi 14-3-3-like protein 2 Get druggable targets OG5_126706 All targets in OG5_126706
Candida albicans likely 14-3-3 family protein, similar to S. cerevisiae BMH1 (YER177W) and BMH2 (YDR099W) which is involved in RAS protein signal Get druggable targets OG5_126706 All targets in OG5_126706
Cryptosporidium hominis 14-3-3-like protein B (14-3-3B) Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma cruzi 14-3-3 protein 1, putative Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus granulosus 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus granulosus 14-3-3 protein gamma Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus multilocularis 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma cruzi 14-3-3 protein 2, putative Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus multilocularis 14-3-3 protein epsilon Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma brucei gambiense 14-3-3 protein-like protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Schistosoma japonicum ko:K06630 tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation, putative Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania infantum 14-3-3 protein-like protein Get druggable targets OG5_126706 All targets in OG5_126706
Candida albicans likely 14-3-3 family protein, similar to S. cerevisiae BMH1 (YER177W) and BMH2 (YDR099W) which is involved in RAS protein signal Get druggable targets OG5_126706 All targets in OG5_126706
Plasmodium berghei 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus granulosus 14-3-3 protein zeta:delta Get druggable targets OG5_126706 All targets in OG5_126706
Theileria parva 14-3-3 protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Giardia lamblia 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126706 All targets in OG5_126706
Plasmodium falciparum 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus multilocularis 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma cruzi 14-3-3 protein 1, putative Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma congolense 14-3-3 protein 2, putative Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma congolense 14-3-3 protein 1, putative Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania major 14-3-3 protein-like protein Get druggable targets OG5_126706 All targets in OG5_126706
Plasmodium knowlesi 14-3-3 protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Babesia bovis 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Brugia malayi 14-3-3-like protein 2 Get druggable targets OG5_126706 All targets in OG5_126706
Plasmodium yoelii 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania braziliensis 14-3-3 protein-like protein Get druggable targets OG5_126706 All targets in OG5_126706
Neospora caninum 14-3-3 protein homolog Get druggable targets OG5_126706 All targets in OG5_126706
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative Get druggable targets OG5_126706 All targets in OG5_126706
Entamoeba histolytica 14-3-3 protein 1 Get druggable targets OG5_126706 All targets in OG5_126706
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania donovani 14-3-3 protein 1, putative Get druggable targets OG5_126706 All targets in OG5_126706
Schistosoma japonicum ko:K06630 tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation, putative Get druggable targets OG5_126706 All targets in OG5_126706
Entamoeba histolytica 14-3-3 protein 3 Get druggable targets OG5_126706 All targets in OG5_126706
Entamoeba histolytica 14-3-3 protein 2 Get druggable targets OG5_126706 All targets in OG5_126706
Plasmodium yoelii 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania major 14-3-3 protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania infantum 14-3-3 protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus granulosus 14-3-3 protein beta:alpha Get druggable targets OG5_126706 All targets in OG5_126706
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus multilocularis 14-3-3 protein zeta:delta Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma brucei gambiense 14-3-3 protein-like protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania mexicana 14-3-3 protein-like protein Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus multilocularis 14-3-3 protein beta:alpha Get druggable targets OG5_126706 All targets in OG5_126706
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania braziliensis 14-3-3 protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Cryptosporidium parvum 14-3-3 domain containing protein Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus multilocularis Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania donovani 14-3-3 protein 2, putative Get druggable targets OG5_126706 All targets in OG5_126706
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative Get druggable targets OG5_126706 All targets in OG5_126706
Leishmania mexicana 14-3-3 protein, putative Get druggable targets OG5_126706 All targets in OG5_126706
Echinococcus granulosus 14-3-3 protein epsilon Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma brucei 14-3-3 protein 1 Get druggable targets OG5_126706 All targets in OG5_126706
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126706 All targets in OG5_126706
Toxoplasma gondii 14-3-3 protein Get druggable targets OG5_126706 All targets in OG5_126706
Trypanosoma cruzi 14-3-3 protein 2, putative Get druggable targets OG5_126706 All targets in OG5_126706
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
Trypanosoma cruzi 14-3-3 protein 1, putative 0.0042 0.5 0.5
Echinococcus multilocularis 14-3-3 protein beta:alpha 0.0042 0.5 0.5
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative 0.0042 0.5 0.5
Trypanosoma cruzi 14-3-3 protein 2, putative 0.0042 0.5 0.5
Echinococcus multilocularis 14-3-3 protein epsilon 0.0042 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.5 0.5
Toxoplasma gondii 14-3-3 protein 0.0042 0.5 0.5
Echinococcus granulosus 14-3-3 protein epsilon 0.0042 0.5 0.5
Echinococcus granulosus 14-3-3 protein gamma 0.0042 0.5 0.5
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative 0.0042 0.5 0.5
Trypanosoma cruzi 14-3-3 protein 2, putative 0.0042 0.5 0.5
Echinococcus granulosus 14-3-3 protein 0.0042 0.5 0.5
Echinococcus multilocularis 14-3-3 protein zeta:delta 0.0042 0.5 0.5
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative 0.0042 0.5 0.5
Leishmania major 14-3-3 protein, putative 0.0042 0.5 0.5
Echinococcus granulosus 14-3-3 protein beta:alpha 0.0042 0.5 0.5
Entamoeba histolytica 14-3-3 protein 3 0.0042 0.5 0.5
Trypanosoma brucei 14-3-3 protein 2 0.0042 0.5 0.5
Trypanosoma brucei 14-3-3 protein 1 0.0042 0.5 0.5
Trypanosoma cruzi 14-3-3 protein 1, putative 0.0042 0.5 0.5
Echinococcus granulosus 14-3-3 protein 0.0042 0.5 0.5
Leishmania major 14-3-3 protein-like protein 0.0042 0.5 0.5
Entamoeba histolytica 14-3-3 protein 2 0.0042 0.5 0.5
Plasmodium falciparum 14-3-3 protein 0.0042 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.5 0.5
Giardia lamblia 14-3-3 protein 0.0042 0.5 0.5
Entamoeba histolytica 14-3-3 protein 1 0.0042 0.5 0.5
Echinococcus granulosus 14-3-3 protein zeta:delta 0.0042 0.5 0.5
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative 0.0042 0.5 0.5
Brugia malayi 14-3-3-like protein 2 0.0042 0.5 0.5
Echinococcus multilocularis 0.0042 0.5 0.5
Echinococcus multilocularis 14-3-3 protein 0.0042 0.5 0.5
Trichomonas vaginalis 14-3-3 protein sigma, gamma, zeta, beta/alpha, putative 0.0042 0.5 0.5
Echinococcus multilocularis 14-3-3 protein 0.0042 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7 10'-8M Binding affinity to GST-tagged 125I-labelled 14-3-3eta (unknown origin) expressed in Escherichia coli by solid phase assay ChEMBL. 27017542
Kd (binding) = 7 10'-8M Binding affinity to GST-tagged 125I-labelled 14-3-3beta (unknown origin) expressed in Escherichia coli by solid phase assay ChEMBL. 27017542
Kd (binding) = 7 10'-8M Binding affinity to GST-tagged 125I-labelled full length human 14-3-3tau expressed in Escherichia coli by solid phase assay ChEMBL. 27017542

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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