Detailed information for compound 2018632

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)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)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](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)CCC(=O)N)C)CCCNC(=N)N)CCCCNC1CC1c1ccccc1)CO
  • 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(30-16-20-42-116-71-48-61(71)60-25-11-10-12-26-60)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(29-15-19-41-106)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+/m1/s1
  • InChiKey: YSUBHVWOMXDGQI-CPIVAVRXSA-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
Onchocerca volvulus 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
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 mansoni Lysine-specific histone demethylase 1 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
Echinococcus multilocularis 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 Lysine-specific histone demethylase 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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0822 0.5
Schistosoma mansoni amine oxidase 0.0017 0.0822 0.1598
Entamoeba histolytica SWIRM domain protein 0.0007 0.0179 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.3421 1
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 histone lysine N methyltransferase MLL3 0.0009 0.0324 0.0293
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0822 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0205 0.0053
Brugia malayi hypothetical protein 0.0017 0.0822 0.0655
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.5146 1
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
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0822 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.5146 1
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
Mycobacterium ulcerans oxidoreductase 0.0017 0.0822 0.5
Onchocerca volvulus 0.009 0.5605 0.4721
Echinococcus granulosus cpg binding protein 0.0032 0.1785 0.3234
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0.0822 0.5
Mycobacterium ulcerans dehydrogenase 0.0017 0.0822 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0017 0.0822 0.1985
Echinococcus multilocularis protoporphyrinogen oxidase 0.0017 0.0822 0.1296
Leishmania major UDP-galactopyranose mutase 0.0017 0.0822 0.5
Schistosoma mansoni amine oxidase 0.0017 0.0822 0.1598
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0822 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0822 0.5
Entamoeba histolytica hypothetical protein 0.0007 0.0179 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.3864 0.7509
Mycobacterium tuberculosis Possible oxidoreductase 0.0017 0.0822 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.5605 0.5525
Entamoeba histolytica SWIRM domain protein 0.0007 0.0179 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.1674 0.1522
Echinococcus multilocularis 0.0017 0.0822 0.1296
Echinococcus multilocularis cpg binding protein 0.0032 0.1785 0.3234
Schistosoma mansoni cpg binding protein 0.0032 0.1785 0.3469
Echinococcus granulosus lysine specific histone demethylase 1A 0.0017 0.0822 0.1296
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0205 0.0053
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0.0822 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0324 0.0293
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0179 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0205 0.0053
Brugia malayi SWIRM domain containing protein 0.009 0.5605 0.5525
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0019 0.0941 0.2352
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0324 0.0148
Onchocerca volvulus 0.0157 1 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0017 0.0822 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0822 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0.0822 0.5
Schistosoma mansoni SWI/SNF complex-related 0.0007 0.0179 0.0347
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0205 0.0053
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0317 0.014
Loa Loa (eye worm) hypothetical protein 0.0157 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 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 vivax protoporphyrinogen oxidase, putative 0.0017 0.0822 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0017 0.0822 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0822 0.0655
Giardia lamblia hypothetical protein 0.0007 0.0179 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.5146 1
Schistosoma mansoni cpg binding protein 0.0032 0.1785 0.3469
Loa Loa (eye worm) hypothetical protein 0.0083 0.5146 0.5057
Schistosoma mansoni cpg binding protein 0.003 0.1674 0.3252
Loa Loa (eye worm) hypothetical protein 0.0083 0.5146 0.5057
Brugia malayi CXXC zinc finger family protein 0.003 0.1674 0.1522

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.283 uM Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry ChEMBL. 25827526
IC50 (binding) > 100 uM Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay ChEMBL. 25827526
IC50 (binding) > 100 uM Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay ChEMBL. 25827526

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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