Detailed information for compound 1130683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1465.49 | Formula: C62H88N12O27S
  • H donors: 19 H acceptors: 26 LogP: -4.74 Rotable bonds: 58
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([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)N[C@H](C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)OS(=O)(=O)O)CCC(=O)O)CCC(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
  • InChi: 1S/C62H88N12O27S/c1-6-31(4)51(74-57(91)40(20-25-49(82)83)68-55(89)38(18-23-47(78)79)69-59(93)43(27-33-10-8-7-9-11-33)71-53(87)36(63)29-50(84)85)61(95)65-32(5)52(86)66-37(17-22-46(76)77)54(88)67-39(19-24-48(80)81)56(90)73-44(28-34-12-14-35(15-13-34)101-102(98,99)100)60(94)72-42(26-30(2)3)58(92)70-41(62(96)97)16-21-45(64)75/h7-15,30-32,36-44,51H,6,16-29,63H2,1-5H3,(H2,64,75)(H,65,95)(H,66,86)(H,67,88)(H,68,89)(H,69,93)(H,70,92)(H,71,87)(H,72,94)(H,73,90)(H,74,91)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,96,97)(H,98,99,100)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,51-/m0/s1
  • InChiKey: DTKFCZJUDASZFB-PHFRURCCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.0544 0.0544
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Brugia malayi Blistered cuticle protein 3 0.1501 1 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.0092 0.0092
Brugia malayi Cytochrome P450 family protein 0.0036 0.0092 0.0092
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0092 0.0092
Loa Loa (eye worm) animal heme peroxidase 0.1501 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.3622 0.3622
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.3622 0.3622
Loa Loa (eye worm) animal heme peroxidase 0.1501 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.0544 0.0544
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Brugia malayi Animal haem peroxidase family protein 0.1501 1 1
Brugia malayi Peroxidasin 0.1501 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.0544 0.0544
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0944 0.6233 0.6233
Onchocerca volvulus Peroxidase homolog 0.1501 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0103 0.0544 0.0544
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.0092 0.5
Brugia malayi Animal haem peroxidase family protein 0.1501 1 1
Onchocerca volvulus Peroxidasin homolog 0.1501 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.1501 1 1
Schistosoma mansoni peroxidasin 0.1501 1 1
Brugia malayi Animal haem peroxidase family protein 0.1501 1 1
Loa Loa (eye worm) CYP4Cod1 0.0036 0.0092 0.0092
Onchocerca volvulus Peroxidase homolog 0.1501 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.0544 0.0544
Brugia malayi Animal haem peroxidase family protein 0.1501 1 1
Onchocerca volvulus 0.1501 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.1501 1 1
Onchocerca volvulus 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0259 0.0259
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.0544 0.0544
Brugia malayi Cytochrome P450 family protein 0.0061 0.0259 0.0259
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 0.0544 0.0544
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Onchocerca volvulus 0.1501 1 1
Echinococcus multilocularis peroxidasin 0.1501 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.3622 0.3622
Loa Loa (eye worm) animal heme peroxidase 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0.0092 0.5
Echinococcus granulosus peroxidasin 0.1501 1 1
Trypanosoma brucei cytochrome P450, putative 0.0036 0.0092 0.5
Loa Loa (eye worm) animal heme peroxidase 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Onchocerca volvulus Dual oxidase homolog 0.1501 1 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.3622 0.3622
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Onchocerca volvulus Peroxidasin homolog 0.1501 1 1
Loa Loa (eye worm) hypothetical protein 0.1501 1 1
Schistosoma mansoni peroxidasin 0.1501 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.0544 0.0544
Brugia malayi Animal haem peroxidase family protein 0.1501 1 1
Leishmania major cytochrome p450-like protein 0.0036 0.0092 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.0544 0.0544
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0092 0.0092

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 200 uM Inhibition of plasma fibrin clot formation by thrombin in vitro. ChEMBL. 3625715

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.