Detailed information for compound 1541101

Basic information

Technical information
  • TDR Targets ID: 1541101
  • Name: (2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropan oyl]amino]-N-[(2S)-1-[[(3S,6S,9S)-3,6-bis[(4- hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,7-tria zacyclotridec-9-yl]amino]-3-(4-hydroxyphenyl) -1-oxopropan-2-yl]-3-methylpentanamide
  • MW: 876.029 | Formula: C44H57N7O10S
  • H donors: 10 H acceptors: 10 LogP: 3.45 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)C)CS)C
  • InChi: 1S/C44H57N7O10S/c1-4-25(2)38(51-43(60)37(24-62)46-26(3)52)44(61)50-36(23-29-12-18-32(55)19-13-29)41(58)47-33-7-5-6-20-45-39(56)34(21-27-8-14-30(53)15-9-27)48-42(59)35(49-40(33)57)22-28-10-16-31(54)17-11-28/h8-19,25,33-38,53-55,62H,4-7,20-24H2,1-3H3,(H,45,56)(H,46,52)(H,47,58)(H,48,59)(H,49,57)(H,50,61)(H,51,60)/t25-,33-,34-,35-,36-,37-,38-/m0/s1
  • InChiKey: BUZWPRLSTPDGSQ-ZRUDDMCFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-N-[(1S)-2-[[(3S,6S,9S)-3,6-bis[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-pentanamide
  • (2S,3S)-2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]-N-[(1S)-2-[[(3S,6S,9S)-3,6-bis[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-3-methylpentanamide
  • (2S,3S)-2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]-N-[(1S)-2-[[(3S,6S,9S)-3,6-bis(4-hydroxybenzyl)-2,5,8-triketo-1,4,7-triazacyclotridec-9-yl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]-3-methyl-valeramide
  • (2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-N-[(2S)-1-[[(3S,6S,9S)-3,6-bis[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-3-methyl-pentanamide

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 NADP-specific isocitrate dehydrogenase 0.0133 0.2719 0.3052
Schistosoma mansoni hypothetical protein 0.0115 0.2299 0.2581
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0528 0.0593
Loa Loa (eye worm) hypothetical protein 0.0249 0.5404 0.5404
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0343 0.0343
Echinococcus granulosus GPCR family 2 0.0115 0.2299 0.2581
Brugia malayi latrophilin 2 splice variant baaae 0.0249 0.5404 0.6689
Loa Loa (eye worm) latrophilin receptor protein 2 0.0115 0.2299 0.2299
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0133 0.2719 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0133 0.2719 0.3052
Toxoplasma gondii isocitrate dehydrogenase 0.0133 0.2719 1
Brugia malayi Latrophilin receptor protein 2 0.0115 0.2299 0.2846
Brugia malayi Calcitonin receptor-like protein seb-1 0.0364 0.8079 1
Echinococcus multilocularis dnaJ subfamily B 0.04 0.8908 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0133 0.2719 1
Leishmania major hypothetical protein, conserved 0.0025 0.0216 0.0795
Onchocerca volvulus 0.0233 0.504 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0133 0.2719 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0216 0.0216
Echinococcus multilocularis GPCR, family 2 0.0115 0.2299 0.2581
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0528 0.0593
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0115 0.2299 0.2581
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0452 0.0507
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0452 0.0507
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0133 0.2719 1
Brugia malayi Pax transcription factor protein 2 0.0233 0.504 0.6239
Toxoplasma gondii isocitrate dehydrogenase 0.0133 0.2719 1
Loa Loa (eye worm) hypothetical protein 0.0364 0.8079 0.8079
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0115 0.2299 0.2581
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0115 0.2299 0.2846
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0133 0.2719 0.3052
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0115 0.2299 0.2581
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0115 0.2299 0.2581
Brugia malayi hypothetical protein 0.0025 0.0216 0.0267
Brugia malayi hypothetical protein 0.0016 0.0006 0.0008
Schistosoma mansoni hypothetical protein 0.0115 0.2299 0.2581
Loa Loa (eye worm) hypothetical protein 0.0115 0.2299 0.2299
Schistosoma mansoni hypothetical protein 0.0249 0.5404 0.6066
Loa Loa (eye worm) isocitrate dehydrogenase 0.0133 0.2719 0.2719
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0398 1
Echinococcus granulosus dnaJ subfamily B 0.04 0.8908 1
Loa Loa (eye worm) hypothetical protein 0.0447 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0364 0.8079 0.8079
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0016 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0133 0.2719 0.3052
Brugia malayi isocitrate dehydrogenase 0.0133 0.2719 0.3365
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0364 0.8079 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0115 0.2299 0.2581
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0452 0.0452
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0133 0.2719 0.3052
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0133 0.2719 1
Schistosoma mansoni hypothetical protein 0.04 0.8908 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0016 0 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0133 0.2719 1
Brugia malayi Isocitrate dehydrogenase 0.0133 0.2719 0.3365
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0133 0.2719 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0133 0.2719 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0133 0.2719 0.3052
Schistosoma mansoni hypothetical protein 0.0115 0.2299 0.2581
Loa Loa (eye worm) pax transcription factor protein 2 0.0233 0.504 0.504
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0452 0.056
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0398 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0133 0.2719 0.3052

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 54.5 uM Inhibition of SRC using polyE4Y as substrate ChEMBL. 16722659

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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