Detailed information for compound 516812

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.715 | Formula: C29H38N6O4S
  • H donors: 2 H acceptors: 4 LogP: 4.92 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCSC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)/C=C/c1ccccc1)n1cnc2c1ncnc2NC(=O)NCC
  • InChi: 1S/C29H38N6O4S/c1-3-5-6-7-11-16-40-17-21-24-25(39-22(38-24)15-14-20-12-9-8-10-13-20)28(37-21)35-19-33-23-26(31-18-32-27(23)35)34-29(36)30-4-2/h8-10,12-15,18-19,21-22,24-25,28H,3-7,11,16-17H2,1-2H3,(H2,30,31,32,34,36)/b15-14+/t21-,22+,24-,25-,28-/m1/s1
  • InChiKey: RSANUNNIKGGPIN-FKQFGCENSA-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
Mycobacterium ulcerans polyketide synthase Pks13 0.0098 0.0938 0.0938
Mycobacterium ulcerans Type I modular polyketide synthase 0.0073 0.0565 0.0565
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0046 0.0142 0.0095
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0683 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0052 0.0239 0.0193
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0117 0.124 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0073 0.0565 0.581
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0083 0.0713 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0683 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0064 0.0418 0.4155
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0046 0.0134 0.0086
Loa Loa (eye worm) fatty acid synthase 0.0048 0.0173 0.0418
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0683 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0073 0.0565 0.0565
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0076 0.0612 0.0612
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0057 0.0309 0.2941
Mycobacterium tuberculosis Probable thioesterase TesA 0.0041 0.0057 0.001
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0044 0.0116 0.0068
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0064 0.0418 0.0418
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0083 0.0713 0.6138
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0056 0.03 0.2074
Entamoeba histolytica fatty acid elongase, putative 0.0089 0.0802 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0076 0.0612 0.6337
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0683 1 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0083 0.0713 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0072 0.0542 0.0497
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0683 1 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0098 0.0938 0.0895
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0041 0.0057 0.0111
Onchocerca volvulus 0.0109 0.1123 0.9548
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0083 0.0713 0.0713
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0098 0.0938 0.0895
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0065 0.0427 0.0382
Mycobacterium ulcerans thioesterase 0.0041 0.0057 0.0057
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0083 0.0713 0.5236
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0083 0.0713 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0076 0.0612 0.0567
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0041 0.007 0.0022
Loa Loa (eye worm) hypothetical protein 0.0052 0.0233 0.1055
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0076 0.0612 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0073 0.0565 0.0565
Mycobacterium ulcerans polyketide synthase 0.0076 0.0612 0.0612
Toxoplasma gondii type I fatty acid synthase, putative 0.0076 0.0612 0.8056
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0073 0.0565 0.3897
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0083 0.0713 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0113 0.117 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0076 0.0612 0.6337
Entamoeba histolytica fatty acid elongase, putative 0.0089 0.0802 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0064 0.0418 0.0418
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0073 0.0565 0.581
Mycobacterium leprae Polyketide synthase Pks13 0.0098 0.0938 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0059 0.0348 0.2987
Loa Loa (eye worm) hypothetical protein 0.0107 0.1078 1
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0083 0.0713 1
Mycobacterium ulcerans fatty acid synthase Fas 0.004 0.0048 0.0048
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0083 0.0713 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0073 0.0565 0.052
Entamoeba histolytica fatty acid elongase, putative 0.0089 0.0802 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0083 0.0713 0.0713
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0083 0.0713 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0046 0.0142 0.0095
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0083 0.0713 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0046 0.0142 0.1061
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0046 0.0142 0.1061
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0683 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0073 0.0565 0.052
Mycobacterium ulcerans polyketide synthase 0.0073 0.0565 0.0565
Mycobacterium ulcerans Type I modular polyketide synthase 0.0073 0.0565 0.0565
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0072 0.0542 0.0497
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0057 0.0309 0.0309
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0076 0.0612 0.0567
Entamoeba histolytica fatty acid elongase, putative 0.0089 0.0802 0.5
Mycobacterium ulcerans thioesterase TesA 0.0041 0.0057 0.0057
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0076 0.0612 0.0567
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0073 0.0565 0.052
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0683 1 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0057 0.0309 0.0309
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0076 0.0612 0.0612
Entamoeba histolytica fatty acid elongase, putative 0.0089 0.0802 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 38 % Antagonist activity at P2Y12 receptor (unknown origin) assessed as platelet aggregation at 30 uM by washed platelet assay ChEMBL. 18276138
Inhibition (functional) = 38 % Antagonist activity at P2Y12 receptor (unknown origin) assessed as platelet aggregation at 30 uM by washed platelet assay ChEMBL. 18276138

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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