Detailed information for compound 936989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 683.647 | Formula: C26H30N5O11PS2
  • H donors: 1 H acceptors: 7 LogP: 1.9 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cn([C@@H]2O[C@@H]([C@H](C2)N=[N+]=[N-])COP(=O)(OCCS(=O)(=O)c2ccccc2)OCCS(=O)(=O)c2ccccc2)c(=O)[nH]c1=O
  • InChi: 1S/C26H30N5O11PS2/c1-19-17-31(26(33)28-25(19)32)24-16-22(29-30-27)23(42-24)18-41-43(34,39-12-14-44(35,36)20-8-4-2-5-9-20)40-13-15-45(37,38)21-10-6-3-7-11-21/h2-11,17,22-24H,12-16,18H2,1H3,(H,28,32,33)/t22-,23+,24+/m0/s1
  • InChiKey: VKECFDQIBUCSLX-RBZQAINGSA-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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0014 0.0454 0.0276
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0797 0.0625
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0184 0.0184
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0732 0.3495
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0184 0.2306
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0797 0.5
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0278 0.0096
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.1335 0.6337
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0797 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.061 0.2574
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0184 0.0184
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.1111 0.0944
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0184 0.2306
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0797 0.3774
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.1335 0.6337
Echinococcus multilocularis muscleblind protein 1 0.0146 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.2797 0.2797
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0797 0.0625
Schistosoma mansoni thyroid hormone receptor 0.001 0.0184 0.2306
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0797 0.0797
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.1226 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.1172 0.5599
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0184 0.0184
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0797 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0184 0.2306
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0797 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0797 0.3806
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0883 0.4155
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.2094 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1226 0.5834
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0184 0.0184
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0934 0.4459
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0632 0.2981
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0184 0.2306
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0023 0.0056
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0008 0.0011 0.0052
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.1335 0.6376
Mycobacterium ulcerans thioesterase TesA 0.002 0.0934 0.443
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.1111 0.5305
Loa Loa (eye worm) hypothetical protein 0.0041 0.2419 0.2277
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0184 0.2306
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0797 0.5
Toxoplasma gondii exonuclease III APE 0.0018 0.0797 0.4492
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0906 0.4329
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.1226 0.5856
Echinococcus granulosus muscleblind protein 0.0146 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.1335 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1335 0.6357
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.2094 1
Schistosoma mansoni coup transcription factor 0.001 0.0184 0.2306
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0797 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1335 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1111 0.1111
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.072 0.3708
Onchocerca volvulus 0.0042 0.2525 0.9555
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0797 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0184 0.0184
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0632 0.2981
Brugia malayi steroid hormone receptor 0.001 0.0184 0.0184
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.1335 0.6376
Schistosoma mansoni nuclear hormone receptor 0.001 0.0184 0.2306
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0184 0.2306
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.1226 0.581
Brugia malayi nuclear receptor NHR-88 0.001 0.0184 0.0184
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0797 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0184 0.2306
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1226 0.5834
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1335 0.6376
Brugia malayi ecdysteroid receptor 0.001 0.0184 0.0184
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0184 0.0184
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0797 0.0625
Loa Loa (eye worm) fatty acid synthase 0.0024 0.1203 0.1038
Brugia malayi nuclear hormone receptor 0.001 0.0184 0.0184
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.2094 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0181 0.0864
Mycobacterium ulcerans polyketide synthase 0.0026 0.1335 0.6357
Mycobacterium ulcerans polyketide synthase 0.0024 0.1226 0.5834
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0184 0.0184
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0184 0.0184
Schistosoma mansoni thyroid hormone receptor 0.001 0.0184 0.2306
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0797 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0797 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0184 0.0184
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.1226 0.5856
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.2634 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0469 0.224
Schistosoma mansoni ap endonuclease 0.0018 0.0797 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0883 0.4188
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0008 0.0075 0.0356
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0184 0.0184
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0184 0.0184
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0184 0.0184
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0184 0.2306
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1226 0.5834
Mycobacterium ulcerans thioesterase 0.002 0.0934 0.443
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0184 0.0184
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0184 0.0184
Brugia malayi AMP-binding enzyme family protein 0.0008 0.0011 0.0011
Schistosoma mansoni ap endonuclease 0.0018 0.0797 1
Onchocerca volvulus 0.0023 0.1111 0.3783
Echinococcus multilocularis muscleblind protein 0.0146 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.1226 0.5834
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.1226 0.1226
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0632 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.2094 1
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0023 0.0108
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0184 0.0184
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.1172 0.5599
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.1226 0.5856
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0797 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0883 0.4188
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0797 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0184 0.2306
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0934 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.1335 0.6337

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16.33 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 25440502
T1/2 (ADMET) = 0.23 hr Half life in human plasma by TLC ChEMBL. 25440502

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25440502

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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