Detailed information for compound 1183886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1950.2 | Formula: C91H136N24O24
  • H donors: 26 H acceptors: 24 LogP: -5.09 Rotable bonds: 80
    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]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCCNC(=N)N)CCC(=O)O)Cc1[nH]cnc1)CC(C)C)CCCNC(=N)N
  • InChi: 1S/C91H136N24O24/c1-48(2)41-65(111-85(133)66(42-53-45-98-47-104-53)112-87(135)75(49(3)4)114-83(131)64(33-34-72(123)124)110-88(136)76(51(6)117)115-82(130)63(26-20-40-103-91(96)97)107-78(126)50(5)105-52(7)118)84(132)109-62(25-19-39-102-90(94)95)80(128)108-61(24-12-14-35-92)81(129)113-67(46-116)79(127)100-37-16-8-10-27-70(121)99-36-15-9-11-28-71(122)106-60(77(93)125)23-13-17-38-101-86(134)74-58(21-18-22-59(74)89(137)138)73-56-31-29-54(119)43-68(56)139-69-44-55(120)30-32-57(69)73/h18,21-22,29-32,43-45,47-51,60-67,75-76,116-117,119H,8-17,19-20,23-28,33-42,46,92H2,1-7H3,(H2,93,125)(H,98,104)(H,99,121)(H,100,127)(H,101,134)(H,105,118)(H,106,122)(H,107,126)(H,108,128)(H,109,132)(H,110,136)(H,111,133)(H,112,135)(H,113,129)(H,114,131)(H,115,130)(H,123,124)(H,137,138)(H4,94,95,102)(H4,96,97,103)/t50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-/m0/s1
  • InChiKey: XFKKUYQYPPAGIQ-PIHYDPKYSA-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
Trichomonas vaginalis WD repeat domain, putative Get druggable targets OG5_128632 All targets in OG5_128632
Schistosoma mansoni hypothetical 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
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
Loa Loa (eye worm) WD40 repeat protein Get druggable targets OG5_128632 All targets in OG5_128632
Onchocerca volvulus 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
Schistosoma japonicum WD repeat-containing protein 5, putative Get druggable targets OG5_128632 All targets in OG5_128632
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
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
Echinococcus granulosus histone deacetylase 7 0.0136 0.1648 0.1942
Echinococcus multilocularis muscleblind protein 1 0.0166 0.2462 0.3
Brugia malayi histone deacetylase 3 (HD3) 0.0279 0.5556 0.7081
Trypanosoma cruzi histone deacetylase 1, putative 0.0279 0.5556 0.6305
Echinococcus multilocularis histone deacetylase 8 0.0136 0.1648 0.1942
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0363 0.7846 1
Brugia malayi histone deacetylase 11 0.0136 0.1648 0.21
Trypanosoma cruzi histone deacetylase 1, putative 0.0279 0.5556 0.6305
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0173 0.2656 0.3385
Toxoplasma gondii hypothetical protein 0.0173 0.2656 0.2579
Echinococcus granulosus 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 0.0136 0.1648 0.21
Echinococcus multilocularis histone deacetylase 6 0.0136 0.1648 0.1942
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0363 0.7846 0.7846
Brugia malayi Histone deacetylase family protein 0.0136 0.1648 0.21
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0251 0.4782 1
Echinococcus multilocularis histone deacetylase 1 0.0279 0.5556 0.7023
Schistosoma mansoni histone deacetylase 0.0279 0.5556 0.5556
Brugia malayi MH2 domain containing protein 0.0132 0.1553 0.1979
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5556 1
Echinococcus granulosus histone deacetylase 6 0.0136 0.1648 0.1942
Leishmania major carbonic anhydrase-like protein 0.0363 0.7846 0.7421
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.0956 0.1219
Echinococcus multilocularis geminin 0.0188 0.307 0.3791
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0173 0.2656 0.3385
Echinococcus granulosus carbonic anhydrase 0.0173 0.2656 0.3252
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0363 0.7846 1
Echinococcus multilocularis carbonic anhydrase II 0.0363 0.7846 1
Echinococcus multilocularis carbonic anhydrase 0.0173 0.2656 0.3252
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0363 0.7846 0.7846
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.3152 0.5549
Echinococcus multilocularis carbonic anhydrase 0.0173 0.2656 0.3252
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0173 0.2656 0.3385
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.1553 0.1979
Brugia malayi Histone deacetylase family protein 0.0136 0.1648 0.21
Echinococcus granulosus histone deacetylase 1 0.0279 0.5556 0.7023
Schistosoma mansoni hypothetical protein 0.0188 0.307 0.307
Schistosoma mansoni histone deacetylase hda2 0.0136 0.1648 0.1648
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0363 0.7846 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5556 1
Loa Loa (eye worm) histone deacetylase 11 0.0136 0.1648 0.21
Schistosoma mansoni histone deacetylase 4 5 0.0136 0.1648 0.1648
Schistosoma mansoni hypothetical protein 0.0188 0.307 0.307
Schistosoma mansoni histone deacetylase 0.0279 0.5556 0.5556
Echinococcus multilocularis histone deacetylase 6 0.0136 0.1648 0.1942
Brugia malayi Muscleblind-like protein 0.0166 0.2462 0.3138
Echinococcus granulosus histone deacetylase 8 0.0136 0.1648 0.1942
Plasmodium vivax histone deacetylase 1, putative 0.0279 0.5556 1
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0363 0.7846 1
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.3152 0.5549
Loa Loa (eye worm) hypothetical protein 0.0166 0.2462 0.3138
Trypanosoma brucei histone deacetylase 1 0.0279 0.5556 0.6305
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Echinococcus multilocularis histone deacetylase 7 0.0136 0.1648 0.1942
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0173 0.2656 0.3385
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Echinococcus multilocularis muscleblind protein 0.0166 0.2462 0.3
Brugia malayi histone deacetylase 1 (HD1) 0.0279 0.5556 0.7081
Giardia lamblia Histone deacetylase 0.0279 0.5556 0.5
Echinococcus granulosus histone deacetylase 3 0.0279 0.5556 0.7023
Onchocerca volvulus Histone deacetylase 10 homolog 0.0136 0.1648 1
Schistosoma mansoni carbonic anhydrase 0.0173 0.2656 0.2656
Echinococcus granulosus geminin 0.0188 0.307 0.3791
Brugia malayi Histone deacetylase 1 0.0279 0.5556 0.7081
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0363 0.7846 1
Leishmania major histone deacetylase, putative 0.0279 0.5556 0.4679
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.1553 0.1979
Echinococcus granulosus carbonic anhydrase 0.0173 0.2656 0.3252
Toxoplasma gondii histone deacetylase HDAC2 0.0279 0.5556 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0209 0.3632 0.4521
Echinococcus granulosus histone deacetylase 6 0.0136 0.1648 0.1942
Echinococcus granulosus carbonic anhydrase II 0.0363 0.7846 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0279 0.5556 1
Schistosoma mansoni hypothetical protein 0.0173 0.2656 0.2656
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0209 0.3632 0.4521
Schistosoma mansoni carbonic anhydrase-related 0.0173 0.2656 0.2656
Brugia malayi Will die slowly protein 0.0081 0.0155 0.0197
Schistosoma mansoni histone deacetylase 1 2 3 0.0136 0.1648 0.1648
Plasmodium falciparum histone deacetylase 1 0.0279 0.5556 1
Echinococcus multilocularis carbonic anhydrase 0.0173 0.2656 0.3252
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0173 0.2656 0.3385
Loa Loa (eye worm) hypothetical protein 0.0173 0.2656 0.3385
Schistosoma mansoni hypothetical protein 0.0322 0.6723 0.6723
Schistosoma mansoni carbonic anhydrase-related 0.0173 0.2656 0.2656
Echinococcus multilocularis histone deacetylase 0.0136 0.1648 0.1942
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0363 0.7846 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.0956 0.1219
Loa Loa (eye worm) hypothetical protein 0.0173 0.2656 0.3385
Echinococcus multilocularis histone deacetylase 3 0.0279 0.5556 0.7023
Schistosoma mansoni histone deacetylase hda2 0.0136 0.1648 0.1648
Trypanosoma brucei carbonic anhydrase-like protein 0.0363 0.7846 1
Echinococcus multilocularis histone deacetylase 6 0.0136 0.1648 0.1942
Echinococcus granulosus muscleblind protein 0.0166 0.2462 0.3
Loa Loa (eye worm) histone deacetylase 0.0136 0.1648 0.21
Schistosoma mansoni histone deacetylase 4 5 0.0136 0.1648 0.1648
Trichomonas vaginalis histone deacetylase, putative 0.0279 0.5556 1
Loa Loa (eye worm) histone deacetylase 3 0.0279 0.5556 0.7081
Echinococcus granulosus histone deacetylase 6 0.0136 0.1648 0.1942
Loa Loa (eye worm) hypothetical protein 0.0279 0.5556 0.7081
Schistosoma mansoni carbonic anhydrase-related 0.0173 0.2656 0.2656
Loa Loa (eye worm) hypothetical protein 0.0111 0.0956 0.1219
Loa Loa (eye worm) hypothetical protein 0.0166 0.2462 0.3138
Loa Loa (eye worm) hypothetical protein 0.0173 0.2656 0.3385
Plasmodium falciparum carbonic anhydrase 0.0173 0.2656 0.2579
Echinococcus granulosus histone deacetylase 0.0136 0.1648 0.1942
Loa Loa (eye worm) histone deacetylase 1 0.0279 0.5556 0.7081
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0173 0.2656 0.3385
Loa Loa (eye worm) histone deacetylase 7A 0.0136 0.1648 0.21
Toxoplasma gondii histone deacetylase HDAC3 0.0279 0.5556 1
Loa Loa (eye worm) WD40 repeat protein 0.0081 0.0155 0.0197
Schistosoma mansoni hypothetical protein 0.0081 0.0155 0.0155
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.0956 0.1219

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.001 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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