Detailed information for compound 143978

Basic information

Technical information
  • TDR Targets ID: 143978
  • Name: (2S,9R,12E,15S)-9-[(4-amino-3-chlorophenyl)me thyl]-5,5-dimethyl-2-(2-methylpropyl)-15-[(E, 2R)-4-phenylbut-3-en-2-yl]-3,16-dioxa-7,10-di azacyclohexadec-12-ene-1,4,8,11-tetrone
  • MW: 638.193 | Formula: C35H44ClN3O6
  • H donors: 3 H acceptors: 4 LogP: 6.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC1=O)[C@@H](/C=C/c1ccccc1)C)Cc1ccc(c(c1)Cl)N)C
  • InChi: 1S/C35H44ClN3O6/c1-22(2)18-30-33(42)44-29(23(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(20-25-16-17-27(37)26(36)19-25)32(41)38-21-35(4,5)34(43)45-30/h6-11,13-17,19,22-23,28-30H,12,18,20-21,37H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t23-,28-,29+,30+/m1/s1
  • InChiKey: KTRDUWIAGZQLPQ-SXPCSHIJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,9R,12E,15S)-9-[(4-amino-3-chloro-phenyl)methyl]-2-isobutyl-5,5-dimethyl-15-[(E,1R)-1-methyl-3-phenyl-allyl]-3,16-dioxa-7,10-diazacyclohexadec-12-ene-1,4,8,11-tetrone
  • (2S,9R,12E,15S)-9-[(4-amino-3-chlorophenyl)methyl]-2-isobutyl-5,5-dimethyl-15-[(E,1R)-1-methyl-3-phenylallyl]-3,16-dioxa-7,10-diazacyclohexadec-12-ene-1,4,8,11-tetrone
  • (2S,9R,12E,15S)-9-[(4-azanyl-3-chloro-phenyl)methyl]-5,5-dimethyl-2-(2-methylpropyl)-15-[(E,2R)-4-phenylbut-3-en-2-yl]-3,16-dioxa-7,10-diazacyclohexadec-12-ene-1,4,8,11-tetrone
  • (2S,9R,12E,15S)-9-(4-amino-3-chloro-benzyl)-2-isobutyl-5,5-dimethyl-15-[(E,1R)-1-methyl-3-phenyl-allyl]-3,16-dioxa-7,10-diazacyclohexadec-12-ene-1,4,8,11-diquinone
  • (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
  • (3S,10R,13E,16S)-10-[(4-amino-3-chloro-phenyl)methyl]-3-isobutyl-6,6-dimethyl-16-[(E,1R)-1-methyl-3-phenyl-prop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
  • (3S,10R,13E,16S)-10-[(4-amino-3-chlorophenyl)methyl]-3-isobutyl-6,6-dimethyl-16-[(E,1R)-1-methyl-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
  • (3S,10R,13E,16S)-10-(4-amino-3-chloro-benzyl)-3-isobutyl-6,6-dimethyl-16-[(E,1R)-1-methyl-3-phenyl-prop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-diquinone
  • (3S,10R,13E,16S)-10-[(4-amino-3-chloro-phenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.004 0.004
Brugia malayi Smad1 0.0144 0.055 0.055
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0066 0.0174 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0077 0.0037
Brugia malayi Steroid receptor seven-up type 2 0.0038 0.004 0.004
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.004 0.004
Brugia malayi Latrophilin receptor protein 2 0.0245 0.1034 0.1034
Schistosoma mansoni smad 0.0064 0.0168 0.0498
Schistosoma mansoni hypothetical protein 0.0245 0.1034 0.3884
Brugia malayi MH2 domain containing protein 0.0064 0.0168 0.0168
Echinococcus granulosus tar DNA binding protein 0.0571 0.2598 0.741
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0066 0.0174 1
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.004 0.004
Loa Loa (eye worm) transcription factor SMAD2 0.2115 1 1
Brugia malayi nuclear receptor NHR-88 0.0038 0.004 0.004
Brugia malayi mothers against decapentaplegic homolog 3 0.0064 0.0168 0.0168
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0066 0.0174 0.0524
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0571 0.2598 0.2568
Echinococcus granulosus Smad4 0.0144 0.055 0.1476
Echinococcus granulosus GPCR family 2 0.0245 0.1034 0.2878
Echinococcus multilocularis smad 0.0144 0.055 0.1992
Echinococcus granulosus mothers against decapentaplegic 6 0.0064 0.0168 0.0369
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0245 0.1034 0.2878
Schistosoma mansoni hypothetical protein 0.0153 0.0592 0.2157
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0038 0.004 0.004
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.004 0.004
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0066 0.0174 1
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0064 0.0168 0.0786
Loa Loa (eye worm) latrophilin receptor protein 2 0.0245 0.1034 0.0997
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0038 0.004 0.004
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0038 0.004 0.004
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0191 0.0773 0.2866
Loa Loa (eye worm) hypothetical protein 0.0774 0.3571 0.3545
Brugia malayi TAR-binding protein 0.0571 0.2598 0.2598
Brugia malayi Isocitrate dehydrogenase 0.0066 0.0174 0.0174
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0245 0.1034 0.2878
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0066 0.0174 0.0388
Echinococcus multilocularis isocitrate dehydrogenase 0.0066 0.0174 0.0524
Loa Loa (eye worm) MH2 domain-containing protein 0.0064 0.0168 0.0128
Toxoplasma gondii isocitrate dehydrogenase 0.0066 0.0174 1
Brugia malayi MH1 domain containing protein 0.008 0.0241 0.0241
Echinococcus multilocularis mothers against decapentaplegic 5 0.0144 0.055 0.1992
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0191 0.0773 0.0773
Loa Loa (eye worm) hypothetical protein 0.0064 0.0168 0.0128
Loa Loa (eye worm) MH1 domain-containing protein 0.0064 0.0168 0.0128
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0245 0.1034 0.3884
Brugia malayi MH2 domain containing protein 0.0144 0.055 0.055
Echinococcus multilocularis FTZ F1 alpha 0.0191 0.0773 0.2866
Echinococcus multilocularis Smad4 0.0144 0.055 0.1992
Loa Loa (eye worm) nuclear factor I 0.008 0.0241 0.0202
Schistosoma mansoni smad1 5 8 and 0.0144 0.055 0.1992
Brugia malayi nuclear hormone receptor 0.0038 0.004 0.004
Brugia malayi RNA binding protein 0.0571 0.2598 0.2598
Brugia malayi isocitrate dehydrogenase 0.0066 0.0174 0.0174
Schistosoma mansoni hypothetical protein 0.0245 0.1034 0.3884
Brugia malayi steroid hormone receptor 0.0038 0.004 0.004
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0144 0.055 0.1992
Brugia malayi ecdysteroid receptor 0.0038 0.004 0.004
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.004 0.004
Schistosoma mansoni smad1 5 8 and 0.0144 0.055 0.1992
Loa Loa (eye worm) Smad1 0.0144 0.055 0.0512
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0066 0.0174 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0066 0.0174 1
Brugia malayi MH1 domain containing protein 0.0144 0.055 0.055
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0191 0.0773 0.0773
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0038 0.004 0.004
Schistosoma mansoni hypothetical protein 0.0245 0.1034 0.3884
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0038 0.004 0.004
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0038 0.004 0.004
Loa Loa (eye worm) TAR-binding protein 0.0571 0.2598 0.2568
Schistosoma mansoni hypothetical protein 0.0245 0.1034 0.3884
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0191 0.0773 0.2124
Loa Loa (eye worm) hypothetical protein 0.0245 0.1034 0.0997
Loa Loa (eye worm) RNA binding protein 0.0571 0.2598 0.2568
Brugia malayi Calcitonin receptor-like protein seb-1 0.0774 0.3571 0.3571
Brugia malayi hypothetical protein 0.0046 0.0077 0.0077
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0066 0.0174 0.0524
Loa Loa (eye worm) hypothetical protein 0.0376 0.1663 0.1629
Brugia malayi N-terminal motif family protein 0.0376 0.1663 0.1663
Schistosoma mansoni smad1 5 8 and 0.0144 0.055 0.1992
Echinococcus multilocularis GPCR, family 2 0.0245 0.1034 0.3884
Loa Loa (eye worm) MH1 domain-containing protein 0.0144 0.055 0.0512
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0066 0.0174 0.5
Schistosoma mansoni Smad4 0.0064 0.0168 0.0498
Schistosoma mansoni Smad4 0.0144 0.055 0.1992
Brugia malayi MH2 domain containing protein 0.0144 0.055 0.055
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0774 0.3571 0.3545
Echinococcus multilocularis tar DNA binding protein 0.0571 0.2598 1
Brugia malayi MH1 domain containing protein 0.0144 0.055 0.055
Brugia malayi MH1 domain containing protein 0.008 0.0241 0.0241
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0066 0.0174 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0038 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0529 0.2397 0.2366
Echinococcus granulosus mothers against decapentaplegic 2 0.0064 0.0168 0.0369
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0191 0.0773 0.2866
Brugia malayi RNA recognition motif domain containing protein 0.0571 0.2598 0.2598
Schistosoma mansoni tar DNA-binding protein 0.0571 0.2598 1
Loa Loa (eye worm) MH2 domain-containing protein 0.2115 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0144 0.055 0.1476
Schistosoma mansoni tar DNA-binding protein 0.0571 0.2598 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0241 0.0202
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0774 0.3571 0.3571
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0066 0.0174 0.0524
Echinococcus granulosus smad 0.0144 0.055 0.1476
Toxoplasma gondii isocitrate dehydrogenase 0.0066 0.0174 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0144 0.055 0.1476
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.055 0.0512
Brugia malayi latrophilin 2 splice variant baaae 0.0529 0.2397 0.2397
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0376 0.1663 1
Schistosoma mansoni smad 0.0144 0.055 0.1992
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0066 0.0174 0.0524
Echinococcus granulosus FTZ F1 alpha 0.0758 0.3492 1
Schistosoma mansoni hypothetical protein 0.0529 0.2397 0.9214
Schistosoma mansoni Smad4 0.0064 0.0168 0.0498
Schistosoma mansoni tar DNA-binding protein 0.0571 0.2598 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0245 0.1034 0.1034
Schistosoma mansoni tar DNA-binding protein 0.0571 0.2598 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0066 0.0174 0.0524
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0245 0.1034 0.3884
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0066 0.0174 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0144 0.055 0.1992
Brugia malayi photoreceptor-specific nuclear receptor 0.0038 0.004 0.004
Loa Loa (eye worm) isocitrate dehydrogenase 0.0066 0.0174 0.0134
Echinococcus multilocularis mothers against decapentaplegic 6 0.0064 0.0168 0.0498
Loa Loa (eye worm) hypothetical protein 0.0191 0.0773 0.0736
Schistosoma mansoni tar DNA-binding protein 0.0571 0.2598 1
Echinococcus multilocularis mothers against decapentaplegic 2 0.0064 0.0168 0.0498

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 500 nM In vitro cytotoxicity against human leukemia CCRF-CEM tumor cell lines ChEMBL. 10411479
IC50 (functional) = 500 nM In vitro cytotoxicity against human leukemia CCRF-CEM tumor cell lines ChEMBL. 10411479

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10411479

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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