Detailed information for compound 1827485

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2370.76 | Formula: C103H180N36O28
  • H donors: 37 H acceptors: 28 LogP: -13.42 Rotable bonds: 106
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)CCC(=O)N)CCCCN)CCCNC(=N)N)C)CCCCN)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCNC(=N)N)CCCCN[C@@H]1C[C@H]1c1ccccc1)CCC(=O)N)C)CCCNC(=N)N
  • InChi: 1S/C103H180N36O28/c1-52(2)47-72(93(159)124-56(6)100(166)167)134-90(156)69(35-37-75(108)144)130-85(151)63(28-14-18-40-105)128-88(154)67(32-22-44-118-102(112)113)132-95(161)74-34-24-46-139(74)99(165)55(5)123-84(150)62(27-13-17-39-104)125-78(147)50-120-77(146)49-121-96(162)79(57(7)141)136-94(160)73(51-140)135-89(155)64(29-15-19-41-106)129-87(153)66(31-21-43-117-101(110)111)127-83(149)54(4)122-97(163)80(58(8)142)137-92(158)70(36-38-76(109)145)131-86(152)65(30-16-20-42-116-71-48-61(71)60-25-11-10-12-26-60)133-98(164)81(59(9)143)138-91(157)68(126-82(148)53(3)107)33-23-45-119-103(114)115/h10-12,25-26,52-59,61-74,79-81,116,140-143H,13-24,27-51,104-107H2,1-9H3,(H2,108,144)(H2,109,145)(H,120,146)(H,121,162)(H,122,163)(H,123,150)(H,124,159)(H,125,147)(H,126,148)(H,127,149)(H,128,154)(H,129,153)(H,130,151)(H,131,152)(H,132,161)(H,133,164)(H,134,156)(H,135,155)(H,136,160)(H,137,158)(H,138,157)(H,166,167)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t53-,54-,55-,56-,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,79-,80-,81-/m0/s1
  • InChiKey: QINCGEHGODCBKZ-JGKGQTAXSA-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 lysine (K)-specific demethylase 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma mansoni Lysine-specific histone demethylase 1 Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative Get druggable targets OG5_130448 All targets in OG5_130448
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 vivax protoporphyrinogen oxidase, putative 0.0017 0.0822 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.1281 0.1123
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0205 0.0399
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0017 0.0822 0.5
Giardia lamblia hypothetical protein 0.0007 0.0179 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.5146 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0822 0.0655
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0017 0.0822 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.5146 0.5057
Schistosoma mansoni cpg binding protein 0.003 0.1674 0.3252
Schistosoma mansoni cpg binding protein 0.0032 0.1785 0.3469
Brugia malayi CXXC zinc finger family protein 0.003 0.1674 0.1522
Loa Loa (eye worm) hypothetical protein 0.0083 0.5146 0.5057
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0205 0.0053
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0324 0.0293
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0.0822 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0017 0.0822 0.1296
Schistosoma mansoni cpg binding protein 0.0032 0.1785 0.3469
Brugia malayi SWIRM domain containing protein 0.009 0.5605 0.5525
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0205 0.0053
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0179 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0822 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0.0822 0.5
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0324 0.0148
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0019 0.0941 0.2352
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0017 0.0822 0.5
Onchocerca volvulus 0.0157 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 1 1
Schistosoma mansoni SWI/SNF complex-related 0.0007 0.0179 0.0347
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0317 0.014
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0205 0.0053
Schistosoma mansoni amine oxidase 0.0017 0.0822 0.1598
Leishmania major UDP-galactopyranose mutase 0.0017 0.0822 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0822 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0822 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.1674 0.1522
Entamoeba histolytica SWIRM domain protein 0.0007 0.0179 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.3864 0.7509
Entamoeba histolytica hypothetical protein 0.0007 0.0179 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0017 0.0822 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.5605 0.5525
Echinococcus multilocularis cpg binding protein 0.0032 0.1785 0.3234
Echinococcus multilocularis 0.0017 0.0822 0.1296
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.3421 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0822 0.5
Entamoeba histolytica SWIRM domain protein 0.0007 0.0179 0.5
Schistosoma mansoni amine oxidase 0.0017 0.0822 0.1598
Brugia malayi amine oxidase, flavin-containing family protein 0.0024 0.1281 0.1123
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0017 0.0822 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.5146 1
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0822 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0324 0.0293
Brugia malayi hypothetical protein 0.0017 0.0822 0.0655
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0205 0.0053
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.5146 1
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0822 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0822 0.0655
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0017 0.0822 0.1598
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0.0822 0.5
Echinococcus granulosus cpg binding protein 0.0032 0.1785 0.3234
Mycobacterium ulcerans oxidoreductase 0.0017 0.0822 0.5
Onchocerca volvulus 0.009 0.5605 0.4721
Echinococcus multilocularis protoporphyrinogen oxidase 0.0017 0.0822 0.1296
Mycobacterium ulcerans dehydrogenase 0.0017 0.0822 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0017 0.0822 0.1985
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0017 0.0822 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0179 1
Mycobacterium ulcerans monoamine oxidase 0.0017 0.0822 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 120 nM Inhibition of recombinant LSD1 (unknown origin) using di-methylated H3-K4 peptide as substrate incubated for 5 mins prior to substrate addition by fluorescence assay ChEMBL. 24883177

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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