Detailed information for compound 1427255

Basic information

Technical information
  • TDR Targets ID: 1427255
  • Name: NCGC00162850-01
  • MW: 491.602 | Formula: C27H29N3O4S
  • H donors: 0 H acceptors: 3 LogP: 3.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1OCc2c(C1)c(nc1c2CN(CC1)S(=O)(=O)c1ccc2c(c1)OCCN2C)c1ccccc1
  • InChi: 1S/C27H29N3O4S/c1-18-14-21-23(17-34-18)22-16-30(11-10-24(22)28-27(21)19-6-4-3-5-7-19)35(31,32)20-8-9-25-26(15-20)33-13-12-29(25)2/h3-9,15,18H,10-14,16-17H2,1-2H3/t18-/m0/s1
  • InChiKey: XPGMAZNEOYZQCM-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • CMLDBU00004729

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0409 0.7541 0.7541
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0026 0.0026
Schistosoma mansoni glutaminase 0.0271 0.4924 0.4924
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0475 0.3409
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0026 0.0026
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0026 0.0026
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0475 0.3409
Schistosoma mansoni tar DNA-binding protein 0.054 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.013 0.227 0.227
Brugia malayi hypothetical protein 0.0081 0.1358 0.1358
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0516 0.0516
Brugia malayi N-terminal motif family protein 0.0183 0.3267 0.3267
Trichomonas vaginalis glutaminase, putative 0.0271 0.4924 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0026 0.0026
Brugia malayi Steroid receptor seven-up type 2 0.0102 0.1761 0.1761
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0018 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.01 0.1721 0.1721
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0363 0.0702
Schistosoma mansoni DNA ligase IV 0.001 0.0018 0.0018
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0409 0.7541 0.7541
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0018 0.0018
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0102 0.1761 0.1761
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1358 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0026 0.0026
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0026 0.0026
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0363 1
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0475 0.3409
Echinococcus granulosus nibrin 0.001 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.028 0.5101 0.5101
Loa Loa (eye worm) glutaminase 0.0271 0.4924 0.4924
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.054 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.1669 0.1669
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0475 0.3409
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.1721 0.1721
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0026 0.0026
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0026 0.0026
Echinococcus granulosus tar DNA binding protein 0.054 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1358 1
Entamoeba histolytica hypothetical protein 0.0028 0.0363 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.013 0.227 0.227
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0026 0.0026
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.013 0.227 0.227
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0475 0.0475
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.1721 0.1721
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1358 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Brugia malayi nuclear receptor NHR-88 0.001 0.0026 0.0026
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0.0363 0.257
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0475 0.3409
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0026 0.0026
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0026 0.0026
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0475 0.3409
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0363 0.257
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0081 0.1358 0.1358
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0475 0.3409
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0026 0.0024
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0026 0.0026
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.1721 0.1721
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0363 1
Loa Loa (eye worm) RNA binding protein 0.054 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0026 0.0026
Brugia malayi MH2 domain containing protein 0.0132 0.2314 0.2314
Brugia malayi hypothetical protein 0.001 0.0018 0.0018
Echinococcus granulosus replication factor c subunit 1 0.001 0.0018 0.0018
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0026 0.0026
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0363 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.013 0.227 0.227
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.1358 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0363 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0475 0.0475
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0475 0.1129
Loa Loa (eye worm) hypothetical protein 0.013 0.227 0.227
Brugia malayi hypothetical protein 0.0052 0.0817 0.0817
Brugia malayi TAR-binding protein 0.054 1 1
Schistosoma mansoni tar DNA-binding protein 0.054 1 1
Schistosoma mansoni hypothetical protein 0.013 0.227 0.227
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0475 0.0475
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0026 0.0026
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0409 0.7541 0.7541
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0026 0.0026
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0026 0.0026
Schistosoma mansoni coup transcription factor 0.001 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.013 0.227 0.227
Echinococcus granulosus FTZ F1 alpha 0.001 0.0026 0.0026
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.0036 0.0516 0.0516
Giardia lamblia Replication factor C, subunit 1 0.001 0.0018 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0516 0.0516
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0026 0.0026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0026 0.0026
Schistosoma mansoni tar DNA-binding protein 0.054 1 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0363 0.0702
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0026 0.0026
Loa Loa (eye worm) nuclear hormone receptor 0.0097 0.1658 0.1658
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0475 0.0475
Loa Loa (eye worm) TAR-binding protein 0.054 1 1
Echinococcus multilocularis GPCR, family 2 0.013 0.227 0.227
Brugia malayi latrophilin 2 splice variant baaae 0.028 0.5101 0.5101
Echinococcus multilocularis nibrin 0.001 0.0018 0.0018
Schistosoma mansoni tar DNA-binding protein 0.054 1 1
Brugia malayi Latrophilin receptor protein 2 0.013 0.227 0.227
Brugia malayi steroid hormone receptor 0.001 0.0026 0.0026
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.013 0.227 0.227
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0026 0.0024
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.2314 0.2314
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0026 0.0026
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0018 0.0018
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0026 0.0026
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0026 0.0026
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.1358 1
Leishmania major hypothetical protein, conserved 0.0081 0.1358 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0475 0.0475
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0475 0.0475
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0026 0.0026
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0.0363 0.257
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0026 0.0024
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0363 0.257
Schistosoma mansoni hypothetical protein 0.013 0.227 0.227
Brugia malayi ecdysteroid receptor 0.001 0.0026 0.0026
Brugia malayi topoisomerase 0.001 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.001 0.0018 0.0018
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0026 0.0026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0026 0.0026
Brugia malayi DKFZp564C0469 protein 0.001 0.0018 0.0018
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0475 0.0475
Loa Loa (eye worm) hypothetical protein 0.0183 0.3267 0.3267
Echinococcus multilocularis tar DNA binding protein 0.054 1 1
Loa Loa (eye worm) glutaminase 2 0.0271 0.4924 0.4924
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0018 0.0018
Brugia malayi glutaminase DH11.1 0.0271 0.4924 0.4924
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0475 0.3409
Schistosoma mansoni tar DNA-binding protein 0.054 1 1
Brugia malayi isocitrate dehydrogenase 0.0034 0.0475 0.0475
Schistosoma mansoni nuclear hormone receptor 0.001 0.0026 0.0026
Onchocerca volvulus 0.01 0.1721 0.5241
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.1721 0.1721
Brugia malayi nuclear hormone receptor 0.001 0.0026 0.0026
Brugia malayi Calcitonin receptor-like protein seb-1 0.0409 0.7541 0.7541
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0018 0.0018
Schistosoma mansoni topbp1 0.001 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.001 0.0018 0.0018
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0102 0.1761 0.1761
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0026 0.0026
Schistosoma mansoni thyroid hormone receptor 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.028 0.5101 0.5101
Echinococcus granulosus GPCR family 2 0.013 0.227 0.227
Brugia malayi RNA recognition motif domain containing protein 0.054 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Mycobacterium ulcerans glutaminase 0.0271 0.4924 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0018 0.0018
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0018 0.0018
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.2314 0.2314
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0026 0.0026
Schistosoma mansoni topbp1 0.001 0.0018 0.0018
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.013 0.227 0.227
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0026 0.0026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0026 0.0026
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1358 1
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.1358 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0475 0.0475
Brugia malayi hypothetical protein 0.001 0.0018 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0026 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0026 0.0026
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0363 0.257
Schistosoma mansoni thyroid hormone receptor 0.001 0.0026 0.0026
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0183 0.3267 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0026 0.0026
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0475 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0475 0.0475
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.013 0.227 0.227
Loa Loa (eye worm) hypothetical protein 0.001 0.0026 0.0026
Onchocerca volvulus 0.001 0.0026 0.0024

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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