Detailed information for compound 1728534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 902.948 | Formula: C44H51N6O11PS
  • H donors: 6 H acceptors: 7 LogP: 4.61 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)Cc1ccc2c(c1)COP(=O)(O2)O)OCC1c2ccccc2c2c1cccc2
  • InChi: 1S/C44H51N6O11PS/c1-24-25(2)39(26(3)33-21-44(4,5)60-38(24)33)63(56,57)50-42(46)47-18-10-15-35(40(45)51)48-41(52)36(20-27-16-17-37-28(19-27)22-59-62(54,55)61-37)49-43(53)58-23-34-31-13-8-6-11-29(31)30-12-7-9-14-32(30)34/h6-9,11-14,16-17,19,34-36H,10,15,18,20-23H2,1-5H3,(H2,45,51)(H,48,52)(H,49,53)(H,54,55)(H3,46,47,50)/t35-,36-/m0/s1
  • InChiKey: WBCORDWETMLSPP-ZPGRZCPFSA-N  


Substructure search Similarity search

Network

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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
Loa Loa (eye worm) hypothetical protein 0.0143 0.1272 0.2063
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0271 0.3042 0.4934
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0143 0.1272 0.1272
Trichomonas vaginalis glucosylceramidase, putative 0.0289 0.3298 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0271 0.3042 0.3042
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.0315 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0271 0.3042 0.3042
Echinococcus granulosus FTZ F1 alpha 0.0271 0.3042 0.3042
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.0315 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0271 0.3042 0.4934
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0074 0.0315 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.0289 0.3298 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0271 0.3042 0.3042
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0074 0.0315 0.0315
Brugia malayi Nuclear hormone receptor E75 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0271 0.3042 0.3042
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0128 0.106 0.106
Echinococcus granulosus thyroid hormone receptor alpha 0.0128 0.106 0.106
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.0315 0.051
Brugia malayi photoreceptor-specific nuclear receptor 0.0271 0.3042 0.4934
Schistosoma mansoni retinoic acid receptor RXR 0.0271 0.3042 0.3042
Onchocerca volvulus Protein ultraspiracle homolog 0.0271 0.3042 0.3882
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0289 0.3298 0.535
Brugia malayi Nuclear hormone receptor-like 1 0.0143 0.1272 0.2063
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0258 0.286 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0128 0.106 0.106
Schistosoma mansoni thyroid hormone receptor 0.0271 0.3042 0.3042
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0074 0.0315 0.051
Brugia malayi nuclear receptor RXR 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Brugia malayi nuclear hormone receptor family member nhr-6 0.0128 0.106 0.1719
Echinococcus granulosus Nuclear hormone receptor HR96 0.0128 0.106 0.106
Brugia malayi nuclear receptor NHR-88 0.0128 0.106 0.1719
Loa Loa (eye worm) runx1 0.0062 0.0152 0.0247
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0271 0.3042 0.3042
Brugia malayi Steroid receptor seven-up type 2 0.0271 0.3042 0.4934
Brugia malayi Nuclear hormone receptor E75 0.0128 0.106 0.1719
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0271 0.3042 0.4934
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0271 0.3042 0.3042
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0074 0.0315 0.5
Onchocerca volvulus 0.0496 0.6164 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0271 0.3042 0.3042
Brugia malayi conserved hypotetical protein 0.0128 0.106 0.1719
Onchocerca volvulus Glucosylceramidase homolog 0.019 0.192 0.1685
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0271 0.3042 0.3042
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0271 0.3042 0.3042
Trichomonas vaginalis glucosylceramidase, putative 0.02 0.2062 0.1027
Schistosoma mansoni nuclear receptor 0.0128 0.106 0.106
Schistosoma mansoni nuclear receptor 0.0128 0.106 0.106
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0271 0.3042 0.4934
Schistosoma mansoni zinc finger protein 0.0128 0.106 0.106
Brugia malayi steroid hormone receptor 0.0271 0.3042 0.4934
Loa Loa (eye worm) hypothetical protein 0.0143 0.1272 0.2063
Brugia malayi hypothetical protein 0.0143 0.1272 0.2063
Echinococcus granulosus ecdysone induced protein 78C 0.0271 0.3042 0.3042
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0271 0.3042 0.3042
Brugia malayi ecdysone receptor 0.0128 0.106 0.1719
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0128 0.106 0.106
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0271 0.3042 0.4934
Trichomonas vaginalis glucosylceramidase, putative 0.0289 0.3298 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0143 0.1272 0.2063
Trichomonas vaginalis glucosylceramidase, putative 0.0289 0.3298 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0271 0.3042 0.3042
Loa Loa (eye worm) hypothetical protein 0.0143 0.1272 0.2063
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0128 0.106 0.106
Trichomonas vaginalis glucosylceramidase, putative 0.0289 0.3298 1
Schistosoma mansoni nuclear hormone receptor 0.0271 0.3042 0.3042
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0271 0.3042 0.4934
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0128 0.106 0.106
Loa Loa (eye worm) nuclear receptor NHR-67 0.0128 0.106 0.1719
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.0315 0.0315
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Trichomonas vaginalis glucosylceramidase, putative 0.0289 0.3298 1
Brugia malayi Nuclear hormone receptor-like 1 0.0271 0.3042 0.4934
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0128 0.106 0.1719
Schistosoma mansoni nuclear hormone receptor 0.0128 0.106 0.106
Schistosoma mansoni RAR-like nuclear receptor 0.0271 0.3042 0.3042
Brugia malayi hypothetical protein 0.0143 0.1272 0.2063
Echinococcus multilocularis ecdysone induced protein 78C 0.0271 0.3042 0.3042
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Brugia malayi ecdysteroid receptor 0.0271 0.3042 0.4934
Echinococcus multilocularis Protein lozenge 0.0062 0.0152 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0271 0.3042 0.4934
Brugia malayi hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0496 0.6164 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0271 0.3042 0.4934
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0271 0.3042 0.3042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0271 0.3042 0.4934
Schistosoma mansoni thyroid hormone receptor 0.0271 0.3042 0.3042
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0271 0.3042 0.3042
Brugia malayi nuclear receptor NHR-88 0.0271 0.3042 0.4934
Loa Loa (eye worm) steroid hormone receptor 0.0271 0.3042 0.4934
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0271 0.3042 0.3042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0271 0.3042 0.4934
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0271 0.3042 0.3042
Loa Loa (eye worm) hypothetical protein 0.0143 0.1272 0.2063
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0143 0.1272 0.1272
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0271 0.3042 0.4934
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0128 0.106 0.106
Brugia malayi nuclear receptor RXR 0.0143 0.1272 0.2063
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0289 0.3298 0.535
Onchocerca volvulus Bile acid receptor homolog 0.0271 0.3042 0.3882
Brugia malayi tailless protein 0.0128 0.106 0.1719
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0271 0.3042 0.4934
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0271 0.3042 0.4934
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0271 0.3042 0.4934
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0128 0.106 0.1719
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.0315 0.5
Brugia malayi hypothetical protein 0.0496 0.6164 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0271 0.3042 0.4934
Echinococcus granulosus nuclear receptor nhr 48 0.0128 0.106 0.106
Echinococcus granulosus Nuclear hormone receptor HR96 0.0128 0.106 0.106
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0128 0.106 0.106
Brugia malayi Nuclear hormone receptor-like 1 0.0143 0.1272 0.2063
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0143 0.1272 0.1272
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0271 0.3042 0.4934
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0271 0.3042 0.4934
Onchocerca volvulus 0.0271 0.3042 0.3882
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0271 0.3042 0.3042
Schistosoma mansoni lozenge 0.0062 0.0152 0.0152
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0128 0.106 0.106
Brugia malayi nuclear hormone receptor family member odr-7 0.0128 0.106 0.1719
Schistosoma mansoni nuclear receptor nhr-48 0.0128 0.106 0.106
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0128 0.106 0.106
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0271 0.3042 0.3042
Schistosoma mansoni nuclear hormone receptor 0.0128 0.106 0.106
Echinococcus multilocularis thyroid hormone receptor alpha 0.0271 0.3042 0.3042
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0074 0.0315 0.5
Brugia malayi nuclear hormone receptor 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0496 0.6164 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0271 0.3042 0.3042
Echinococcus multilocularis FTZ F1 alpha 0.0271 0.3042 0.3042
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0271 0.3042 0.3042
Loa Loa (eye worm) nuclear hormone receptor 0.0128 0.106 0.1719
Brugia malayi nuclear hormone receptor 0.0271 0.3042 0.4934
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0271 0.3042 0.4934
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0271 0.3042 0.3882
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0143 0.1272 0.1272
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0271 0.3042 0.3042
Brugia malayi nuclear receptor NHR-67 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934
Brugia malayi hypothetical protein 0.0128 0.106 0.1719
Schistosoma mansoni coup transcription factor 0.0271 0.3042 0.3042
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0143 0.1272 0.2063
Loa Loa (eye worm) DR-78 0.0128 0.106 0.1719
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0271 0.3042 0.4934
Brugia malayi orphan nuclear receptor NR2E1 0.0128 0.106 0.1719
Echinococcus multilocularis nuclear receptor nhr 48 0.0128 0.106 0.106
Trichomonas vaginalis glucosylceramidase, putative 0.02 0.2062 0.1027
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0271 0.3042 0.4934
Loa Loa (eye worm) hypothetical protein 0.0128 0.106 0.1719
Loa Loa (eye worm) hypothetical protein 0.0271 0.3042 0.4934

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 0.94 Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate at 10 uM after 1 hr relative to control ChEMBL. 23470190
Inhibition (binding) Inhibition of recombinant 6-His-tagged SLAM associated protein SH2 domain (unknown origin) expressed in Escherichia coli BL21(DE3) binding to biotinyl-KKSLTIpYAQVQK-NH2 attached to NeutrAvidin-coated plates using p-nitrophenyl phosphate as substrate at 100 uM after 1 hr ChEMBL. 23470190

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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