Detailed information for compound 1849443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1377.59 | Formula: C72H92N14O14
  • H donors: 13 H acceptors: 13 LogP: 3.58 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCC[C@@H]1NC(=O)[C@H](CCC(=O)N)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC1=O)Cc1ccc2c(c1)cccc2)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1
  • InChi: 1S/C72H92N14O14/c1-72(2)43-100-70(99)57(39-45-17-7-4-8-18-45)85-64(93)52(22-14-35-77-71(75)76)81-61(90)42-78-63(92)55(38-46-26-30-51(87)31-27-46)83-67(96)56(40-47-24-28-48-19-9-10-20-49(48)37-47)84-65(94)53(21-13-34-73)82-66(95)54(32-33-59(74)88)80-60(89)41-50(29-25-44-15-5-3-6-16-44)79-68(97)58-23-11-12-36-86(58)69(98)62(72)91/h3-10,15-20,24,26-28,30-31,37,50,52-58,87H,11-14,21-23,25,29,32-36,38-43,73H2,1-2H3,(H2,74,88)(H,78,92)(H,79,97)(H,80,89)(H,81,90)(H,82,95)(H,83,96)(H,84,94)(H,85,93)(H4,75,76,77)/t50-,52+,53+,54+,55+,56-,57+,58+/m1/s1
  • InChiKey: KGLOEUYWNJLLKF-XZOOPJDLSA-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 0.038 0.4967 0.5203
Brugia malayi Nuclear hormone receptor family member nhr-19 0.072 0.9509 1
Brugia malayi nuclear hormone receptor 0.034 0.4422 0.4531
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0039 0.0403 0.5231
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.038 0.4967 0.4547
Schistosoma mansoni retinoid-x-receptor (RXR) 0.038 0.4967 0.4547
Schistosoma mansoni thyroid hormone receptor 0.072 0.9509 0.9468
Schistosoma mansoni nuclear hormone receptor 0.034 0.4422 0.3957
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Mycobacterium ulcerans polyketide synthase 0.0026 0.023 0.1799
Brugia malayi tailless protein 0.034 0.4422 0.4531
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Mycobacterium ulcerans thioesterase 0.0022 0.0171 0.0914
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.3667 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.023 0.1799
Echinococcus granulosus ecdysone induced protein 78C 0.072 0.9509 0.9468
Brugia malayi nuclear receptor NHR-88 0.034 0.4422 0.4531
Onchocerca volvulus Fatty acid synthase homolog 0.0047 0.0511 0.0327
Schistosoma mansoni retinoic acid receptor RXR 0.072 0.9509 0.9468
Loa Loa (eye worm) hypothetical protein 0.0044 0.0468 0.0451
Schistosoma mansoni coup transcription factor 0.072 0.9509 0.9468
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.3667 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.0251 0.3265
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.023 0.1799
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.072 0.9509 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0076 0.0037
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0021 0.0276
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.034 0.4422 0.3957
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0129 0.1013
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Mycobacterium ulcerans thioesterase TesA 0.0022 0.0171 0.0914
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.023 0.1799
Brugia malayi Nuclear hormone receptor family member nhr-3 0.072 0.9509 1
Mycobacterium leprae Polyketide synthase Pks13 0.0039 0.0403 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0039 0.0403 0.5231
Brugia malayi Nuclear hormone receptor family member nhr-31 0.072 0.9509 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.034 0.4422 0.3957
Loa Loa (eye worm) DR-78 0.034 0.4422 0.4627
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.005 0.0543 0.0362
Brugia malayi photoreceptor-specific nuclear receptor 0.072 0.9509 1
Mycobacterium ulcerans polyketide synthase 0.0028 0.0251 0.2129
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.072 0.9509 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.0219 0.2844
Schistosoma mansoni Tr4/Tr2 (homologue) 0.072 0.9509 0.9468
Brugia malayi nuclear receptor RXR 0.034 0.4422 0.4531
Schistosoma mansoni zinc finger protein 0.034 0.4422 0.3957
Echinococcus multilocularis FTZ F1 alpha 0.072 0.9509 0.9468
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.3667 1
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.072 0.9509 0.9468
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.023 0.2983
Onchocerca volvulus Bile acid receptor homolog 0.072 0.9509 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.072 0.9509 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.034 0.4422 0.4531
Brugia malayi RNA binding protein 0.0067 0.077 0.0606
Brugia malayi Nuclear hormone receptor family member nhr-1 0.072 0.9509 1
Schistosoma mansoni nuclear hormone receptor 0.034 0.4422 0.3957
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.0251 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.023 0.2983
Echinococcus granulosus nuclear receptor nhr 48 0.034 0.4422 0.3957
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.3667 1
Brugia malayi hypothetical protein 0.038 0.4967 0.5117
Echinococcus granulosus retinoic acid receptor rxr beta a 0.072 0.9509 0.9468
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Brugia malayi nuclear hormone receptor family member nhr-6 0.034 0.4422 0.4531
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.034 0.4422 0.3957
Brugia malayi Nuclear hormone receptor E75 0.034 0.4422 0.4531
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0161 0.172
Brugia malayi ecdysteroid receptor 0.072 0.9509 1
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.3667 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.072 0.9509 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.023 0.1799
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.034 0.4422 0.4531
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.0251 0.481
Loa Loa (eye worm) hypothetical protein 0.038 0.4967 0.5203
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.0251 0.2129
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.0171 0.2225
Brugia malayi Nuclear hormone receptor family member nhr-25 0.072 0.9509 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.072 0.9509 0.9468
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Loa Loa (eye worm) hypothetical protein 0.038 0.4967 0.5203
Brugia malayi Nuclear hormone receptor-like 1 0.072 0.9509 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.023 0.0025
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.0207 0.2684
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.023 0.2983
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.0219 0.2844
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Onchocerca volvulus 0.034 0.4422 0.4531
Schistosoma mansoni RAR-like nuclear receptor 0.072 0.9509 0.9468
Echinococcus multilocularis thyroid hormone receptor alpha 0.072 0.9509 0.9468
Brugia malayi Nuclear hormone receptor family member nhr-25 0.072 0.9509 1
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2499 0.1027
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.072 0.9509 0.9468
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.077 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0283 0.3667 0.383
Brugia malayi Steroid receptor seven-up type 2 0.072 0.9509 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.072 0.9509 0.9468
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.0251 0.481
Schistosoma mansoni nuclear receptor 0.034 0.4422 0.3957
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.072 0.9509 0.9468
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.0171 0.2064
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.072 0.9509 0.9468
Onchocerca volvulus Protein ultraspiracle homolog 0.072 0.9509 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.072 0.9509 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.072 0.9509 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.034 0.4422 0.4531
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.2499 0.1027
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.034 0.4422 0.3957
Brugia malayi Nuclear hormone receptor-like 1 0.038 0.4967 0.5117
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.077 0.0771
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.072 0.9509 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.072 0.9509 0.9468
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.072 0.9509 1
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.077 1
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Schistosoma mansoni nuclear receptor 0.034 0.4422 0.3957
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0131 0.1703
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.0251 0.3265
Loa Loa (eye worm) fatty acid synthase 0.0026 0.0225 0.0195
Schistosoma mansoni retinoid-x-receptor (RXR) 0.072 0.9509 0.9468
Loa Loa (eye worm) TAR-binding protein 0.0067 0.077 0.0771
Mycobacterium ulcerans polyketide synthase Pks13 0.0039 0.0403 0.4427
Brugia malayi hypothetical protein 0.034 0.4422 0.4531
Loa Loa (eye worm) hypothetical protein 0.038 0.4967 0.5203
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0107 0.0703
Schistosoma mansoni thyroid hormone receptor 0.072 0.9509 0.9468
Onchocerca volvulus Glucosylceramidase homolog 0.0186 0.2365 0.232
Brugia malayi Nuclear hormone receptor-like 1 0.038 0.4967 0.5117
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.0166 0.2155
Echinococcus multilocularis Nuclear hormone receptor HR96 0.034 0.4422 0.3957
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.072 0.9509 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.077 0.5
Brugia malayi hypothetical protein 0.038 0.4967 0.5117
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0161 0.0761
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.072 0.9509 0.9468
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.0207 0.0175
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.0251 0.2731
Echinococcus multilocularis microtubule associated protein 2 0.0757 1 1
Brugia malayi conserved hypotetical protein 0.034 0.4422 0.4531
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.038 0.4967 0.4547
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.072 0.9509 0.9468
Schistosoma mansoni nuclear receptor nhr-48 0.034 0.4422 0.3957
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.072 0.9509 0.9468
Brugia malayi steroid hormone receptor 0.072 0.9509 1
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Schistosoma mansoni microtubule-associated protein tau 0.0757 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.034 0.4422 0.3957
Brugia malayi nuclear receptor NHR-67 0.034 0.4422 0.4531
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0079 0.1022
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Echinococcus granulosus FTZ F1 alpha 0.072 0.9509 0.9468
Brugia malayi nuclear receptor RXR 0.038 0.4967 0.5117
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.072 0.9509 0.9468
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.0251 0.3265
Brugia malayi hypothetical protein 0.034 0.4422 0.4531
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.072 0.9509 0.9468
Loa Loa (eye worm) hypothetical protein 0.038 0.4967 0.5203
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0161 0.0761
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Echinococcus multilocularis ecdysone induced protein 78C 0.072 0.9509 0.9468
Brugia malayi Nuclear hormone receptor E75 0.034 0.4422 0.4531
Brugia malayi orphan nuclear receptor NR2E1 0.034 0.4422 0.4531
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.077 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.038 0.4967 0.5203
Brugia malayi Nuclear hormone receptor family member nhr-19 0.072 0.9509 1
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.072 0.9509 0.9468
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.072 0.9509 0.9468
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.077 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.072 0.9509 0.9468
Schistosoma mansoni nuclear hormone receptor 0.072 0.9509 0.9468
Loa Loa (eye worm) nuclear hormone receptor 0.034 0.4422 0.4627
Echinococcus multilocularis Nuclear hormone receptor HR96 0.034 0.4422 0.3957
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Brugia malayi nuclear receptor NHR-88 0.072 0.9509 1
Brugia malayi ecdysone receptor 0.034 0.4422 0.4531
Echinococcus granulosus Nuclear hormone receptor HR96 0.034 0.4422 0.3957
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.072 0.9509 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.072 0.9509 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.072 0.9509 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.023 0.4065
Onchocerca volvulus 0.034 0.4422 0.4531
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.077 0.0606
Onchocerca volvulus 0.0046 0.0489 0.0303
Brugia malayi nuclear hormone receptor family member odr-7 0.034 0.4422 0.4531
Echinococcus granulosus nuclear receptor 2DBD gamma 0.034 0.4422 0.3957
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.0251 0.2129
Brugia malayi Nuclear hormone receptor family member nhr-40 0.072 0.9509 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.034 0.4422 0.3957
Loa Loa (eye worm) nuclear receptor nhr-7B 0.034 0.4422 0.4627
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.038 0.4967 0.4547
Loa Loa (eye worm) steroid hormone receptor 0.072 0.9509 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0283 0.3667 0.372
Brugia malayi Nuclear hormone receptor family member nhr-41 0.072 0.9509 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.034 0.4422 0.3957
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.3667 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.034 0.4422 0.3957
Schistosoma mansoni steroid hormone receptor ad4bp 0.072 0.9509 0.9468
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.077 1
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.023 0.4065
Echinococcus multilocularis nuclear receptor nhr 48 0.034 0.4422 0.3957
Loa Loa (eye worm) nuclear receptor NHR-67 0.034 0.4422 0.4627
Loa Loa (eye worm) hypothetical protein 0.072 0.9509 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.072 0.9509 0.9468
Onchocerca volvulus 0.072 0.9509 1
Brugia malayi TAR-binding protein 0.0067 0.077 0.0606
Loa Loa (eye worm) RNA binding protein 0.0067 0.077 0.0771
Brugia malayi nuclear hormone receptor 0.072 0.9509 1
Loa Loa (eye worm) hypothetical protein 0.034 0.4422 0.4627

Activities

No activities found for this compound.

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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