Detailed information for compound 1100777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2064.3 | Formula: C95H142N26O26
  • H donors: 28 H acceptors: 26 LogP: -6.44 Rotable bonds: 86
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N)CCCCNC(=O)c1c(cccc1c1c2ccc(=O)cc2oc2c1ccc(c2)O)C(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C)CO)C)CCCNC(=N)N)C)CCC(=O)O)Cc1[nH]cnc1)CC(C)C)CCCNC(=N)N
  • InChi: 1S/C95H142N26O26/c1-50(2)41-67(118-89(141)68(42-55-45-102-49-109-55)119-92(144)79(51(3)4)121-87(139)66(33-34-76(130)131)115-82(134)52(5)110-84(136)64(25-19-39-106-94(98)99)114-81(133)53(6)111-90(142)70(48-123)113-75(129)46-108-54(7)124)88(140)117-65(26-20-40-107-95(100)101)85(137)116-63(24-12-14-35-96)86(138)120-69(47-122)83(135)104-37-16-8-10-27-73(127)103-36-15-9-11-28-74(128)112-62(80(97)132)23-13-17-38-105-91(143)78-60(21-18-22-61(78)93(145)146)77-58-31-29-56(125)43-71(58)147-72-44-57(126)30-32-59(72)77/h18,21-22,29-32,43-45,49-53,62-70,79,122-123,125H,8-17,19-20,23-28,33-42,46-48,96H2,1-7H3,(H2,97,132)(H,102,109)(H,103,127)(H,104,135)(H,105,143)(H,108,124)(H,110,136)(H,111,142)(H,112,128)(H,113,129)(H,114,133)(H,115,134)(H,116,137)(H,117,140)(H,118,141)(H,119,144)(H,120,138)(H,121,139)(H,130,131)(H,145,146)(H4,98,99,106)(H4,100,101,107)/t52-,53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-/m0/s1
  • InChiKey: UUCMVZMMEMCWDP-JTVDXHOOSA-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 WD repeat domain 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis protein will die slowly Get druggable targets OG5_128632 All targets in OG5_128632
Candida albicans WD40 repeat protein similar to S. cerevisiae SWD3 (YBR175W) COMPASS histone methyltransferase complex component Get druggable targets OG5_128632 All targets in OG5_128632
Schistosoma japonicum WD repeat-containing protein 5, putative Get druggable targets OG5_128632 All targets in OG5_128632
Echinococcus granulosus protein will die slowly Get druggable targets OG5_128632 All targets in OG5_128632
Onchocerca volvulus Get druggable targets OG5_128632 All targets in OG5_128632
Loa Loa (eye worm) WD40 repeat protein Get druggable targets OG5_128632 All targets in OG5_128632
Brugia malayi Will die slowly protein Get druggable targets OG5_128632 All targets in OG5_128632
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128632 All targets in OG5_128632
Trichomonas vaginalis WD repeat domain, putative Get druggable targets OG5_128632 All targets in OG5_128632
Candida albicans WD40 repeat protein similar to S. cerevisiae SWD3 (YBR175W) COMPASS histone methyltransferase complex component Get druggable targets OG5_128632 All targets in OG5_128632
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum U4/U6 small nuclear ribonucleoprotein PRP4, putative WD repeat domain 5 334 aa 334 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi histone deacetylase 1, putative 0.0279 0.5556 0.6305
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0442 1 0.5
Echinococcus granulosus histone deacetylase 6 0.0136 0.1648 0.1942
Echinococcus multilocularis carbonic anhydrase 0.0173 0.2656 0.3252
Leishmania major histone deacetylase, putative 0.0279 0.5556 0.4679
Loa Loa (eye worm) hypothetical protein 0.0279 0.5556 0.7081
Echinococcus granulosus carbonic anhydrase 0.0173 0.2656 0.3252
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Giardia lamblia Histone deacetylase 0.0279 0.5556 0.5
Toxoplasma gondii hypothetical protein 0.0173 0.2656 0.2579
Loa Loa (eye worm) hypothetical protein 0.0166 0.2462 0.3138
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.3152 0.5549
Brugia malayi histone deacetylase 3 (HD3) 0.0279 0.5556 0.7081
Loa Loa (eye worm) hypothetical protein 0.0173 0.2656 0.3385
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.0956 0.1219
Echinococcus granulosus histone deacetylase 3 0.0279 0.5556 0.7023
Schistosoma mansoni hypothetical protein 0.0081 0.0155 0.0155
Plasmodium falciparum histone deacetylase 1 0.0279 0.5556 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.1648 0.21
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5556 1
Brugia malayi histone deacetylase 1 (HD1) 0.0279 0.5556 0.7081
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0363 0.7846 0.7846
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0173 0.2656 0.3385
Echinococcus granulosus carbonic anhydrase II 0.0363 0.7846 1
Echinococcus granulosus carbonic anhydrase 0.0173 0.2656 0.3252
Leishmania major histone deacetylase, putative 0.0279 0.5556 0.4679
Echinococcus multilocularis histone deacetylase 6 0.0136 0.1648 0.1942
Schistosoma mansoni hypothetical protein 0.0188 0.307 0.307
Echinococcus granulosus carbonic anhydrase 0.0173 0.2656 0.3252
Loa Loa (eye worm) hypothetical protein 0.0173 0.2656 0.3385
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0363 0.7846 0.7846
Echinococcus multilocularis muscleblind protein 1 0.0166 0.2462 0.3
Brugia malayi MH2 domain containing protein 0.0132 0.1553 0.1979
Leishmania major carbonic anhydrase-like protein 0.0363 0.7846 0.7421
Echinococcus multilocularis histone deacetylase 6 0.0136 0.1648 0.1942
Brugia malayi histone deacetylase 11 0.0136 0.1648 0.21
Echinococcus granulosus muscleblind protein 0.0166 0.2462 0.3
Loa Loa (eye worm) histone deacetylase 11 0.0136 0.1648 0.21
Echinococcus multilocularis carbonic anhydrase 0.0173 0.2656 0.3252
Plasmodium vivax histone deacetylase 1, putative 0.0279 0.5556 1
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0173 0.2656 0.3385
Schistosoma mansoni hypothetical protein 0.0173 0.2656 0.2656
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.1553 0.1979
Schistosoma mansoni histone deacetylase hda2 0.0136 0.1648 0.1648
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0363 0.7846 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0136 0.1648 1
Schistosoma mansoni carbonic anhydrase 0.0173 0.2656 0.2656
Brugia malayi Histone deacetylase 1 0.0279 0.5556 0.7081
Echinococcus multilocularis geminin 0.0188 0.307 0.3791
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0173 0.2656 0.3385
Schistosoma mansoni histone deacetylase hda2 0.0136 0.1648 0.1648
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.0956 0.1219
Echinococcus granulosus histone deacetylase 6 0.0136 0.1648 0.1942
Loa Loa (eye worm) hypothetical protein 0.0166 0.2462 0.3138
Loa Loa (eye worm) hypothetical protein 0.0111 0.0956 0.1219
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5556 1
Echinococcus multilocularis histone deacetylase 7 0.0136 0.1648 0.1942
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Schistosoma mansoni carbonic anhydrase-related 0.0173 0.2656 0.2656
Echinococcus multilocularis carbonic anhydrase 0.0173 0.2656 0.3252
Echinococcus granulosus histone deacetylase 0.0136 0.1648 0.1942
Plasmodium falciparum carbonic anhydrase 0.0173 0.2656 0.2579
Toxoplasma gondii histone deacetylase HDAC2 0.0279 0.5556 1
Loa Loa (eye worm) histone deacetylase 7A 0.0136 0.1648 0.21
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Toxoplasma gondii histone deacetylase HDAC3 0.0279 0.5556 1
Mycobacterium ulcerans carbonic anhydrase 0.0442 1 1
Brugia malayi Histone deacetylase family protein 0.0136 0.1648 0.21
Echinococcus multilocularis histone deacetylase 3 0.0279 0.5556 0.7023
Loa Loa (eye worm) histone deacetylase 1 0.0279 0.5556 0.7081
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0363 0.7846 1
Brugia malayi Histone deacetylase family protein 0.0136 0.1648 0.21
Loa Loa (eye worm) hypothetical protein 0.0173 0.2656 0.3385
Trypanosoma cruzi histone deacetylase 1, putative 0.0279 0.5556 0.6305
Echinococcus granulosus histone deacetylase 6 0.0136 0.1648 0.1942
Loa Loa (eye worm) carbonic anhydrase 3 0.0363 0.7846 1
Schistosoma mansoni histone deacetylase 4 5 0.0136 0.1648 0.1648
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0363 0.7846 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.1553 0.1979
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0209 0.3632 0.4521
Loa Loa (eye worm) WD40 repeat protein 0.0081 0.0155 0.0197
Schistosoma mansoni histone deacetylase 0.0279 0.5556 0.5556
Echinococcus granulosus histone deacetylase 8 0.0136 0.1648 0.1942
Trypanosoma brucei carbonic anhydrase-like protein 0.0363 0.7846 1
Leishmania major carbonic anhydrase family protein, putative 0.0442 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0173 0.2656 0.3385
Schistosoma mansoni carbonic anhydrase 0.0442 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0363 0.7846 1
Echinococcus granulosus geminin 0.0188 0.307 0.3791
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.0956 0.1219
Schistosoma mansoni carbonic anhydrase-related 0.0173 0.2656 0.2656
Loa Loa (eye worm) histone deacetylase 0.0136 0.1648 0.21
Echinococcus multilocularis muscleblind protein 0.0166 0.2462 0.3
Schistosoma mansoni histone deacetylase 0.0279 0.5556 0.5556
Trypanosoma brucei histone deacetylase 1 0.0279 0.5556 0.6305
Brugia malayi Will die slowly protein 0.0081 0.0155 0.0197
Schistosoma mansoni hypothetical protein 0.0188 0.307 0.307
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0173 0.2656 0.3385
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0363 0.7846 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0136 0.1648 0.1648
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5556 1
Echinococcus granulosus histone deacetylase 7 0.0136 0.1648 0.1942
Schistosoma mansoni hypothetical protein 0.0322 0.6723 0.6723
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0209 0.3632 0.4521
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.3152 0.5549
Echinococcus multilocularis histone deacetylase 8 0.0136 0.1648 0.1942
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Echinococcus multilocularis carbonic anhydrase II 0.0363 0.7846 1
Echinococcus multilocularis histone deacetylase 6 0.0136 0.1648 0.1942
Brugia malayi Muscleblind-like protein 0.0166 0.2462 0.3138
Schistosoma mansoni histone deacetylase 4 5 0.0136 0.1648 0.1648
Echinococcus granulosus histone deacetylase 1 0.0279 0.5556 0.7023
Echinococcus multilocularis histone deacetylase 1 0.0279 0.5556 0.7023
Loa Loa (eye worm) histone deacetylase 3 0.0279 0.5556 0.7081
Schistosoma mansoni carbonic anhydrase-related 0.0173 0.2656 0.2656
Echinococcus multilocularis histone deacetylase 0.0136 0.1648 0.1942
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0173 0.2656 0.3385
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0251 0.4782 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.94 uM Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay ChEMBL. 20575550

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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