Detailed information for compound 1829121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.472 | Formula: C20H27N7O5
  • H donors: 5 H acceptors: 7 LogP: 0.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCNC1=C(C(=O)C1=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C20H27N7O5/c1-2-3-4-5-6-22-11-12(16(30)15(11)29)23-7-10-14(28)17(31)20(32-10)27-9-26-13-18(21)24-8-25-19(13)27/h8-10,14,17,20,22-23,28,31H,2-7H2,1H3,(H2,21,24,25)/t10-,14-,17-,20-/m1/s1
  • InChiKey: CCMMDRCRUYYXBX-DRIBAISHSA-N  

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
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Echinococcus multilocularis aldo keto reductase 0.0103 0.2311 1
Echinococcus multilocularis aldo keto reductase 0.0103 0.2311 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0163 0.4752 0.6357
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Echinococcus multilocularis aldo keto reductase 0.0103 0.2311 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0153 0.4361 0.581
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0229 0.7476 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Onchocerca volvulus 0.0267 0.9025 0.9449
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0143 0.3948 0.528
Trichomonas vaginalis aldo/keto reductase, putative 0.0103 0.2311 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Loa Loa (eye worm) fatty acid synthase 0.0151 0.4277 0.4318
Toxoplasma gondii type I fatty acid synthase, putative 0.0163 0.4752 1
Loa Loa (eye worm) oxidoreductase 0.0103 0.2311 0.1759
Giardia lamblia Aldose reductase 0.0103 0.2311 0.5
Giardia lamblia Aldose reductase 0.0103 0.2311 0.5
Schistosoma mansoni aldo-keto reductase 0.0103 0.2311 0.5
Loa Loa (eye worm) oxidoreductase 0.0103 0.2311 0.1759
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0099 0.2149 0.2574
Schistosoma mansoni pol-related 0.0103 0.2311 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.8643 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Loa Loa (eye worm) oxidoreductase 0.0103 0.2311 0.1759
Mycobacterium leprae Polyketide synthase Pks13 0.0229 0.7476 1
Trypanosoma brucei aldo-keto reductase, putative 0.0103 0.2311 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0153 0.4361 0.4361
Mycobacterium ulcerans Type I modular polyketide synthase 0.0153 0.4361 0.5834
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0103 0.2311 0.5
Mycobacterium ulcerans thioesterase TesA 0.0128 0.3311 0.443
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0163 0.4752 0.6357
Mycobacterium leprae Conserved hypothetical protein 0.0073 0.1081 0.1398
Mycobacterium ulcerans fatty acid synthase Fas 0.0048 0.0042 0.0056
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0048 0.0042 0.0056
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0053 0.0229 0.0306
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.2311 0.3092
Loa Loa (eye worm) oxidoreductase 0.0103 0.2311 0.1759
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0153 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0149 0.4168 0.5576
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0103 0.2311 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0087 0.1644 0.2199
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0163 0.4752 0.6357
Entamoeba histolytica aldose reductase, putative 0.0103 0.2311 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0101 0.2228 0.2941
Leishmania major prostaglandin f synthase, putative 0.0103 0.2311 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0153 0.4361 0.5834
Echinococcus granulosus aldo keto reductase 0.0103 0.2311 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0153 0.4361 0.581
Echinococcus granulosus aldo keto reductase 0.0103 0.2311 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0103 0.2311 0.2311
Echinococcus granulosus hypothetical protein 0.0103 0.2311 1
Mycobacterium ulcerans polyketide synthase 0.0153 0.4361 0.5834
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0163 0.4752 0.6357
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0125 0.3214 0.4299
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0153 0.4361 0.5834
Schistosoma mansoni aldo-keto reductase 0.0103 0.2311 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0123 0.3131 0.4188
Loa Loa (eye worm) hypothetical protein 0.0086 0.1592 0.0823
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0103 0.2311 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0109 0.2547 0.3708
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0163 0.4752 0.6337
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Mycobacterium ulcerans thioesterase 0.0128 0.3311 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0153 0.4361 0.5834
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0103 0.2311 0.3053
Trypanosoma cruzi aldo-keto reductase 0.0103 0.2311 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0153 0.4361 0.5834
Echinococcus multilocularis aldo keto reductase 0.0103 0.2311 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Onchocerca volvulus 0.0143 0.3948 0.2303
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0229 0.7476 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0128 0.3311 0.443
Mycobacterium ulcerans polyketide synthase Pks13 0.0229 0.7476 1
Brugia malayi AMP-binding enzyme family protein 0.0143 0.3948 0.3948
Echinococcus granulosus aldo keto reductase 0.0103 0.2311 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.011 0.2588 0.3461
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0103 0.2311 0.2311
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2311 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0128 0.3311 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0062 0.061 0.0817
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0149 0.4168 0.5576
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0123 0.3131 0.4155
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0103 0.2311 0.2311
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0103 0.2311 1
Mycobacterium ulcerans polyketide synthase 0.0163 0.4752 0.6357
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0103 0.2311 0.5
Entamoeba histolytica aldose reductase, putative 0.0103 0.2311 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.2311 0.1759
Mycobacterium leprae Probable polyketide synthase Pks1 0.0163 0.4752 0.6337
Mycobacterium ulcerans polyketide synthase Pks9 0.0101 0.2228 0.2981
Trichomonas vaginalis aldo/keto reductase, putative 0.0103 0.2311 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0153 0.4361 0.5834
Leishmania major aldo-keto reductase-like protein 0.0103 0.2311 0.5
Mycobacterium ulcerans oxidoreductase 0.0103 0.2311 0.3092
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0103 0.2311 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0103 0.2311 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0103 0.2311 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0103 0.2311 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0101 0.2228 0.2981
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0163 0.4752 0.6357
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0143 0.3948 0.3889
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0163 0.4752 0.6337
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0103 0.2311 0.2311
Loa Loa (eye worm) oxidoreductase 0.0103 0.2311 0.1759
Onchocerca volvulus Fatty acid synthase homolog 0.0276 0.9416 1
Toxoplasma gondii aldose reductase, putative 0.0103 0.2311 0.3038
Trypanosoma brucei prostaglandin f synthase 0.0103 0.2311 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0123 0.3131 0.4188
Entamoeba histolytica aldose reductase, putative 0.0103 0.2311 0.5

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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