Detailed information for compound 1627782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 691.805 | Formula: C28H45N13O6S
  • H donors: 10 H acceptors: 7 LogP: -3.32 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CNCCNS(=O)(=O)c1cccc2c1ccnc2)NCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C28H45N13O6S/c29-25(44)20(5-2-10-37-27(30)31)41-26(45)21(6-3-11-38-28(32)33)40-23(42)9-13-36-24(43)17-35-14-15-39-48(46,47)22-7-1-4-18-16-34-12-8-19(18)22/h1,4,7-8,12,16,20-21,35,39H,2-3,5-6,9-11,13-15,17H2,(H2,29,44)(H,36,43)(H,40,42)(H,41,45)(H4,30,31,37)(H4,32,33,38)/t20-,21-/m1/s1
  • InChiKey: PXZDRIHYOCWBAB-NHCUHLMSSA-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
Loa Loa (eye worm) hypothetical protein 0.0078 0.124 0.1685
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0046 0.0127 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0148 0.3702 0.6357
Onchocerca volvulus 0.0242 0.703 0.9514
Mycobacterium ulcerans polyketide synthase Pks13 0.0208 0.5823 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0208 0.5823 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0092 0.1736 0.2941
Schistosoma mansoni hypothetical protein 0.0073 0.106 0.3916
Loa Loa (eye worm) hypothetical protein 0.0114 0.2509 0.3606
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0139 0.3397 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0139 0.3397 0.581
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0046 0.0127 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0148 0.3702 0.6357
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.106 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0139 0.3397 0.5834
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0139 0.3397 0.5834
Brugia malayi Protein kinase domain containing protein 0.0073 0.106 0.136
Mycobacterium leprae Probable polyketide synthase Pks1 0.0148 0.3702 0.6337
Loa Loa (eye worm) hypothetical protein 0.0234 0.6733 1
Trichomonas vaginalis histone deacetylase, putative 0.0046 0.0127 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0044 0.0033 0.0056
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.013 0.3075 0.528
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0114 0.2509 1
Trypanosoma brucei histone deacetylase 1 0.0046 0.0127 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0099 0.1984 0.1881
Toxoplasma gondii kringle domain-containing protein 0.0073 0.106 0.0945
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0148 0.3702 0.6357
Leishmania major hypothetical protein, conserved 0.0073 0.106 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0073 0.106 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0044 0.0033 0.0056
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0148 0.3702 0.6357
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0208 0.5823 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0112 0.2439 0.4188
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0139 0.3397 0.5834
Trichomonas vaginalis histone deacetylase, putative 0.0046 0.0127 0.5
Brugia malayi Trypsin family protein 0.0114 0.2509 0.3221
Brugia malayi Kringle domain containing protein 0.0073 0.106 0.136
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0092 0.1736 0.2981
Plasmodium falciparum cysteine repeat modular protein 1 0.0073 0.106 1
Onchocerca volvulus 0.0093 0.177 0.1132
Loa Loa (eye worm) fatty acid synthase 0.0137 0.3332 0.4852
Trichomonas vaginalis histone deacetylase, putative 0.0046 0.0127 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0139 0.3397 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0079 0.1281 0.2199
Onchocerca volvulus 0.0114 0.2509 0.231
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0056 0.0475 0.0817
Echinococcus granulosus tissue type plasminogen activator 0.0073 0.106 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0139 0.3397 0.4361
Loa Loa (eye worm) AMP-binding enzyme family protein 0.013 0.3075 0.4463
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0046 0.0127 0.5
Mycobacterium ulcerans thioesterase 0.0116 0.258 0.443
Trichomonas vaginalis histone deacetylase, putative 0.0046 0.0127 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.007 0.0971 0.0855
Toxoplasma gondii PAN domain-containing protein 0.0326 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0112 0.2439 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0135 0.3247 0.5576
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0148 0.3702 0.6337
Onchocerca volvulus 0.013 0.3075 0.3212
Toxoplasma gondii type I fatty acid synthase, putative 0.0148 0.3702 0.3621
Loa Loa (eye worm) hypothetical protein 0.0114 0.2509 0.3606
Loa Loa (eye worm) TK/ROR protein kinase 0.0073 0.106 0.1412
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0264 0.779 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0139 0.3397 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0112 0.2439 0.4155
Brugia malayi AMP-binding enzyme family protein 0.013 0.3075 0.3948
Onchocerca volvulus Fatty acid synthase homolog 0.0251 0.7335 1
Mycobacterium leprae Polyketide synthase Pks13 0.0208 0.5823 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0148 0.3702 0.6337
Mycobacterium ulcerans polyketide synthase 0.0139 0.3397 0.5834
Loa Loa (eye worm) hypothetical protein 0.0073 0.106 0.1412
Mycobacterium tuberculosis Probable thioesterase TesA 0.0116 0.258 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0139 0.3397 0.5834
Brugia malayi Histone deacetylase 1 0.0046 0.0127 0.0163
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0139 0.3397 0.581
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0135 0.3247 0.5576
Mycobacterium ulcerans polyketide synthase Pks9 0.0092 0.1736 0.2981
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.009 0.1674 0.1567
Entamoeba histolytica histone deacetylase, putative 0.0046 0.0127 0.5
Giardia lamblia Histone deacetylase 0.0046 0.0127 0.5
Loa Loa (eye worm) acyl carrier protein 0.0064 0.0747 0.094
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0048 0.0178 0.0306
Mycobacterium ulcerans thioesterase TesA 0.0116 0.258 0.443
Mycobacterium ulcerans polyketide synthase 0.0148 0.3702 0.6357
Brugia malayi histone deacetylase 3 (HD3) 0.0046 0.0127 0.0163
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0116 0.258 0.4398
Brugia malayi histone deacetylase 1 (HD1) 0.0046 0.0127 0.0163
Trichomonas vaginalis histone deacetylase, putative 0.0046 0.0127 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0148 0.3702 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.01 0.2016 0.3461
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0114 0.2503 0.4299
Echinococcus multilocularis tissue type plasminogen activator 0.0073 0.106 1
Trichomonas vaginalis histone deacetylase, putative 0.0046 0.0127 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0114 0.2509 1

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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