Detailed information for compound 2204715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2055.79 | Formula: C91H121N19O32S2
  • H donors: 24 H acceptors: 32 LogP: -4.48 Rotable bonds: 76
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N1CCC[C@H]1C(=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)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CO)Cc1ccc(cc1)O)CC(=O)O)CCC(=O)O)CC(=O)O)C)NC(=O)CCCNC(=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)CCSC)CC(=O)O)Cc1ccccc1)CC(=O)O)CC(=O)O
  • InChi: InChI=1S/C91H121N19O32S2/c1-46(77(128)99-61(40-72(119)120)84(135)98-54(26-27-70(115)116)79(130)104-62(41-73(121)122)85(136)101-58(37-49-22-24-51(113)25-23-49)82(133)107-65(45-111)90(141)108-31-11-18-66(108)76(92)127)95-88(139)67-19-12-32-109(67)91(142)68-20-13-33-110(68)89(140)56(29-35-144-4)97-69(114)21-10-30-93-78(129)60(39-71(117)118)103-87(138)64(43-75(125)126)105-81(132)57(36-48-14-6-5-7-15-48)100-86(137)63(42-74(123)124)106-83(134)59(38-50-44-94-53-17-9-8-16-52(50)53)102-80(131)55(28-34-143-3)96-47(2)112/h5-9,14-17,22-25,44,46,54-68,94,111,113H,10-13,18-21,26-43,45H2,1-4H3,(H2,92,127)(H,93,129)(H,95,139)(H,96,112)(H,97,114)(H,98,135)(H,99,128)(H,100,137)(H,101,136)(H,102,131)(H,103,138)(H,104,130)(H,105,132)(H,106,134)(H,107,133)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t46-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
  • InChiKey: FIMCRJCXWPVSJJ-DXFSJPQPSA-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 chemokine (C-X-C motif) ligand 8 No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum LCCL domain-containing protein chemokine (C-X-C motif) ligand 8 99 aa 80 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0604 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1518 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0604 1
Echinococcus multilocularis tar DNA binding protein 0.0126 0.736 0.7126
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0604 0.3982
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1518 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0604 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0604 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0604 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.736 0.736
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0786 1
Onchocerca volvulus 0.0023 0.0604 0.0879
Echinococcus multilocularis geminin 0.0165 0.9858 0.9846
Schistosoma mansoni alpha glucosidase 0.0037 0.1518 0.0781
Schistosoma mansoni alpha-glucosidase 0.0144 0.8482 0.8479
Echinococcus granulosus tar DNA binding protein 0.0126 0.736 0.7126
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.1518 0.1518
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0604 0.3982
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0604 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0604 1
Loa Loa (eye worm) TAR-binding protein 0.0126 0.736 0.736
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.1518 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0224 0.139
Loa Loa (eye worm) hypothetical protein 0.0017 0.0224 0.0224
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.1518 1
Leishmania major hypothetical protein, conserved 0.0026 0.0786 0.5175
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0811 0.0811
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1518 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0786 0.5175
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0604 0.3982
Loa Loa (eye worm) hypothetical protein 0.0026 0.078 0.078
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.736 0.736
Onchocerca volvulus Huntingtin homolog 0.0119 0.6878 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0016 0.0016
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0811 0.0811
Loa Loa (eye worm) hypothetical protein 0.0017 0.0224 0.0224
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0811 0.0811
Trypanosoma brucei glucosidase, putative 0.0037 0.1518 1
Echinococcus granulosus geminin 0.0165 0.9858 0.9846
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0604 0.3982
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.1518 0.1518
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.1518 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0786 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0604 1
Onchocerca volvulus Huntingtin homolog 0.0119 0.6878 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0604 0.0604
Brugia malayi TAR-binding protein 0.0126 0.736 0.736
Loa Loa (eye worm) hypothetical protein 0.0017 0.0224 0.0224
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1518 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1518 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0604 1
Brugia malayi intermediate filament protein 0.0026 0.0811 0.0811
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.1518 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0811 0.0811
Loa Loa (eye worm) hypothetical protein 0.0023 0.0604 0.0604
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0224 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.9858 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0224 0.0224
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.1518 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.1518 0.0769
Onchocerca volvulus 0.0026 0.0811 0.118
Schistosoma mansoni tar DNA-binding protein 0.0126 0.736 0.7238
Brugia malayi hypothetical protein 0.0017 0.0188 0.0188
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.1518 0.0769
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0604 0.0604
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1518 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0604 0.0604
Loa Loa (eye worm) RNA binding protein 0.0126 0.736 0.736
Schistosoma mansoni alpha-glucosidase 0.0144 0.8482 0.8479
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0604 0.5
Brugia malayi hypothetical protein 0.0026 0.0786 0.0786
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1518 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.736 0.7238
Loa Loa (eye worm) hypothetical protein 0.0119 0.6878 0.6878
Onchocerca volvulus 0.0097 0.5404 0.7857
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.1518 1
Brugia malayi RNA binding protein 0.0126 0.736 0.736
Loa Loa (eye worm) hypothetical protein 0.0026 0.0786 0.0786
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0016 0.0016
Schistosoma mansoni tar DNA-binding protein 0.0126 0.736 0.7238
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0604 0.3982
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0786 0.5175
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0604 0.3982
Schistosoma mansoni tar DNA-binding protein 0.0126 0.736 0.7238
Loa Loa (eye worm) hypothetical protein 0.0119 0.6878 0.6878
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0786 0.5175
Loa Loa (eye worm) hypothetical protein 0.0017 0.0224 0.0224
Brugia malayi hypothetical protein 0.0119 0.6878 0.6878
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0604 0.0604
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0786 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0604 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.1518 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0604 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.1518 1
Schistosoma mansoni hypothetical protein 0.0165 0.9858 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0604 0.0604
Onchocerca volvulus 0.0026 0.0811 0.118
Schistosoma mansoni tar DNA-binding protein 0.0126 0.736 0.7238

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 uM Inhibition of Interleukin-8 (IL-8) ChEMBL. No reference

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

No literature references available for this target.

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