Detailed information for compound 1744855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1679.88 | Formula: C76H102N20O20S2
  • H donors: 21 H acceptors: 21 LogP: -1.33 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)Cc1ccc(cc1)C(=O)c1ccccc1)CCC(=O)N)CC(=O)O)Cc1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)C)C
  • InChi: 1S/C76H102N20O20S2/c1-8-38(4)61(86-41(7)98)74(114)94-56-35-118-117-34-55(72(112)96-62(40(6)97)75(115)116)93-66(106)49(19-14-26-81-76(78)79)87-69(109)53(29-46-32-80-36-84-46)89-64(104)39(5)85-58(100)33-83-65(105)52(28-45-31-82-48-18-13-12-17-47(45)48)90-70(110)54(30-59(101)102)91-67(107)50(24-25-57(77)99)88-68(108)51(92-73(113)60(37(2)3)95-71(56)111)27-42-20-22-44(23-21-42)63(103)43-15-10-9-11-16-43/h9-13,15-18,20-23,31-32,36-40,49-56,60-62,82,97H,8,14,19,24-30,33-35H2,1-7H3,(H2,77,99)(H,80,84)(H,83,105)(H,85,100)(H,86,98)(H,87,109)(H,88,108)(H,89,104)(H,90,110)(H,91,107)(H,92,113)(H,93,106)(H,94,114)(H,95,111)(H,96,112)(H,101,102)(H,115,116)(H4,78,79,81)/t38-,39-,40+,49-,50-,51-,52-,53+,54-,55-,56-,60-,61-,62-/m0/s1
  • InChiKey: PWSUDTBGJHZYGB-OCHAFRJESA-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 complement component 3 Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0186 0.0167 0.0827
Brugia malayi Cache domain containing protein 0.2017 0.1998 1
Schistosoma mansoni hypothetical protein 0.0186 0.0167 0.0383
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.0167 0.5
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0186 0.0167 0.0167
Entamoeba histolytica elongation factor-2 kinase, putative 0.0186 0.0167 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0186 0.0167 0.5
Treponema pallidum hypothetical protein 0.0186 0.0167 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Echinococcus granulosus collagen alpha 1VII chain 0.0186 0.0167 0.0167
Loa Loa (eye worm) CUTiclin-Like family member 0.0186 0.0167 0.0827
Onchocerca volvulus 0.0186 0.0167 1
Plasmodium vivax hypothetical protein, conserved 0.0186 0.0167 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Onchocerca volvulus 0.0186 0.0167 1
Brugia malayi Zona pellucida-like domain containing protein 0.0186 0.0167 0.0827
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.2203 0.2184 0.5019
Onchocerca volvulus 0.0186 0.0167 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Plasmodium falciparum thrombospondin-related anonymous protein 0.0186 0.0167 0.5
Treponema pallidum 76K protein 0.0186 0.0167 0.5
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0186 0.0167 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Schistosoma mansoni macroglobulin/complement 0.0021 0.0002 0.0004
Echinococcus multilocularis voltage dependent calcium channel subunit 1.0018 1 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.437 0.4351 1
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.0167 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Onchocerca volvulus 0.0186 0.0167 1
Schistosoma mansoni hypothetical protein 0.2353 0.2334 0.5364
Echinococcus multilocularis voltage dependent calcium channel subunit 0.4556 0.4537 0.4537
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Toxoplasma gondii microneme protein MIC2 0.0186 0.0167 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Entamoeba histolytica hypothetical protein 0.0186 0.0167 0.5
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0186 0.0167 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0186 0.0167 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.2017 0.1998 1
Brugia malayi von Willebrand Factor 0.0186 0.0167 0.0827
Loa Loa (eye worm) CUTiclin family member 0.0186 0.0167 0.0827
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0186 0.0167 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Brugia malayi von Willebrand factor type A domain containing protein 0.0186 0.0167 0.0827
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0186 0.0167 0.0827
Onchocerca volvulus 0.0186 0.0167 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Brugia malayi Immunoglobulin I-set domain containing protein 0.0186 0.0167 0.0827
Echinococcus multilocularis alpha 2 macroglobulin 0.0021 0.0002 0.0002
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0186 0.0167 0.5
Onchocerca volvulus 0.0186 0.0167 1
Brugia malayi Zona pellucida-like domain containing protein 0.0186 0.0167 0.0827
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0186 0.0167 0.0827
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0186 0.0167 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.4556 0.4537 0.4537
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Schistosoma mansoni hypothetical protein 0.0186 0.0167 0.0383
Plasmodium vivax thrombospondin-related anonymous protein 0.0186 0.0167 0.5
Onchocerca volvulus 0.0186 0.0167 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827
Schistosoma mansoni serine-rich repeat protein 0.2353 0.2334 0.5364
Loa Loa (eye worm) hypothetical protein 0.0186 0.0167 0.0827

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 49 uM Inhibitory concentration for human complement component C3 activation relative to compstatin ChEMBL. 15634022
IC50 (binding) = 1.1 uM Inhibitory concentration for human complement component C3 activation ChEMBL. 15634022

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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