Detailed information for compound 1627772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.42 | Formula: C11H15NaO2S3
  • H donors: 1 H acceptors: 2 LogP: 2.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)SSCCCCS(=O)[O-].[Na+]
  • InChi: 1S/C11H16O2S3.Na/c1-10-4-6-11(7-5-10)15-14-8-2-3-9-16(12)13;/h4-7H,2-3,8-9H2,1H3,(H,12,13);/q;+1/p-1
  • InChiKey: XQFIVRPPAAFGRS-UHFFFAOYSA-M  


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 fatty-acid-CoA ligase FadD9 0.013 0.0211 0.0271
Mycobacterium ulcerans polyketide synthase 0.1353 0.5452 0.6979
Echinococcus granulosus expressed conserved protein 0.0103 0.0096 0.0936
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.04 0.137 0.1529
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1274 0.5113 0.6451
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0136 0.024 0.0307
Loa Loa (eye worm) hypothetical protein 0.2141 0.8828 1
Schistosoma mansoni acyl carrier protein 0.0129 0.0207 0.1591
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0136 0.024 0.0307
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.032 0.1025 1
Toxoplasma gondii acyl carrier protein ACP 0.0129 0.0207 0.0379
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.032 0.1025 0.789
Treponema pallidum acyl carrier protein 0.0129 0.0207 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.032 0.1025 1
Mycobacterium ulcerans hypothetical protein 0.0129 0.0207 0.0265
Mycobacterium leprae Probable polyketide synthase Pks1 0.1353 0.5452 0.6897
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0136 0.024 0.0044
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1025 0.4047 0.518
Mycobacterium leprae Polyketide synthase Pks13 0.1904 0.7812 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.032 0.1025 1
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0136 0.024 0.0307
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0724 0.2758 0.3355
Mycobacterium ulcerans acyl carrier protein 0.0129 0.0207 0.0265
Loa Loa (eye worm) acyl carrier protein 0.0586 0.2165 0.2452
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1062 0.4203 0.5255
Entamoeba histolytica acyl-CoA synthetase, putative 0.0155 0.032 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1353 0.5452 0.6897
Brugia malayi AMP-binding enzyme family protein 0.1198 0.4788 0.4788
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.0129 0.0207 0.2016
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1274 0.5113 0.6451
Echinococcus multilocularis Niemann Pick C1 protein 0.0109 0.0124 0.1214
Schistosoma mansoni hypothetical protein 0.0129 0.0207 0.1591
Mycobacterium ulcerans Type I modular polyketide synthase 0.1274 0.5113 0.6545
Echinococcus multilocularis Niemann Pick C1 protein 0.0156 0.0326 0.3176
Onchocerca volvulus 0.1198 0.4788 0.4933
Loa Loa (eye worm) hypothetical protein 0.0195 0.0493 0.0558
Mycobacterium ulcerans Type I modular polyketide synthase 0.1274 0.5113 0.6545
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.032 0.1025 1
Schistosoma mansoni methyltransferase-related 0.0384 0.13 1
Plasmodium vivax acyl carrier protein, putative 0.0129 0.0207 0.2016
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.032 0.1025 0.1312
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1274 0.5113 0.5113
Wolbachia endosymbiont of Brugia malayi acyl carrier protein 0.0129 0.0207 0.2016
Loa Loa (eye worm) hypothetical protein 0.0714 0.2713 0.3073
Plasmodium falciparum acyl carrier protein 0.0129 0.0207 0.2016
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1274 0.5113 0.6451
Leishmania major acyl carrier protein, putative 0.0129 0.0207 0.1591
Loa Loa (eye worm) acyl carrier protein 0.0129 0.0207 0.0234
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.032 0.1025 0.1879
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0915 0.3576 0.443
Mycobacterium tuberculosis Probable thioesterase TesA 0.1062 0.4203 0.5255
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1274 0.5113 0.6451
Leishmania major hypothetical protein, conserved 0.0384 0.13 1
Mycobacterium ulcerans polyketide synthase Pks13 0.1904 0.7812 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1353 0.5452 0.6979
Toxoplasma gondii type I fatty acid synthase, putative 0.1354 0.5457 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1353 0.5452 0.6897
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0392 0.1333 0.1481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1274 0.5113 0.6545
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0195 0.0493 0.0376
Echinococcus multilocularis AMP dependent ligase 0.013 0.0211 0.2061
Mycobacterium tuberculosis Conserved protein 0.0384 0.13 0.1437
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0195 0.0493 0.0376
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0827 0.3196 0.5857
Loa Loa (eye worm) hypothetical protein 0.0195 0.0493 0.0558
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.013 0.0211 0.0006
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1353 0.5452 0.6897
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.0132 0.1013
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0136 0.024 0.0044
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0515 0.1862 0.2177
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.032 0.1025 0.789
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1353 0.5452 0.6897
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0136 0.024 0.024
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.013 0.0211 0.0271
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0129 0.0207 0.0234
Echinococcus multilocularis expressed conserved protein 0.0103 0.0096 0.0936
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1025 0.4047 0.5049
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0843 0.3265 0.402
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.032 0.1025 0.1025
Echinococcus granulosus Niemann Pick C1 protein 0.0156 0.0326 0.3176
Brugia malayi Phosphopantetheine attachment site family protein 0.0129 0.0207 0.0207
Mycobacterium ulcerans thioesterase 0.1062 0.4203 0.538
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.032 0.1025 0.1312
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.032 0.1025 1
Mycobacterium ulcerans polyketide synthase 0.1274 0.5113 0.6545
Mycobacterium ulcerans polyketide synthase MbtD 0.0392 0.1333 0.1707
Echinococcus granulosus AMP dependent ligase 0.013 0.0211 0.2061
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1025 0.4047 0.518
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.032 0.1025 1
Onchocerca volvulus 0.2225 0.9188 0.9671
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0136 0.024 0.0044
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0195 0.0493 0.0376
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0136 0.024 0.0044
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0843 0.3265 0.4179
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0129 0.0207 0.2016
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1904 0.7812 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1235 0.4946 0.6231
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1904 0.7812 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.032 0.1025 1
Echinococcus granulosus Niemann Pick C1 protein 0.0109 0.0124 0.1214
Giardia lamblia Methyltransferase like 2 0.0384 0.13 0.5
Brugia malayi AMP-binding enzyme family protein 0.0393 0.1338 0.1338
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.013 0.0211 0.0006
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1235 0.4946 0.6231
Mycobacterium ulcerans Type I modular polyketide synthase 0.1274 0.5113 0.6545
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0136 0.024 0.0307
Mycobacterium tuberculosis Hypothetical protein 0.0384 0.13 0.1437
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1353 0.5452 0.6897
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.032 0.1025 0.1161
Mycobacterium ulcerans thioesterase TesA 0.1062 0.4203 0.538
Brugia malayi Methyltransferase-like protein 4 0.0384 0.13 0.13
Mycobacterium ulcerans polyketide synthase Pks9 0.0843 0.3265 0.4179
Toxoplasma gondii type I fatty acid synthase 0.0195 0.0493 0.0903
Echinococcus granulosus acyl carrier protein mitochondrial 0.0129 0.0207 0.2016
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1353 0.5452 0.6979
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0183 0.0438 0.4269
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.032 0.1025 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0438 0.1532 0.1742
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0129 0.0207 0.0207
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0195 0.0493 0.0376
Onchocerca volvulus Fatty acid synthase homolog 0.2297 0.9494 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0907 0.354 0.6488
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0645 0.2418 0.4432
Brugia malayi Niemann-Pick C1 protein precursor 0.0109 0.0124 0.0124
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1198 0.4788 0.6023
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0129 0.0207 0.2016
Echinococcus multilocularis NADH dehydrogenase 0.0129 0.0207 0.2016
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0195 0.0493 0.0376
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1198 0.4788 0.5423
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0311 0.0989 0.1028
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.032 0.1025 1
Echinococcus granulosus NADH dehydrogenase 0.0129 0.0207 0.2016
Mycobacterium ulcerans acyl carrier protein 0.0129 0.0207 0.0265
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.04 0.137 0.1529
Loa Loa (eye worm) fatty acid synthase 0.1257 0.504 0.5709
Trichomonas vaginalis conserved hypothetical protein 0.0384 0.13 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0136 0.024 0.0307
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0136 0.024 0.0044
Plasmodium vivax hypothetical protein, conserved 0.0183 0.0438 0.4269
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1042 0.4119 0.5143
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1274 0.5113 0.6451
Onchocerca volvulus 0.0136 0.024 0.0036
Entamoeba histolytica acyl-CoA synthetase, putative 0.013 0.0211 0.4453
Loa Loa (eye worm) hypothetical protein 0.0109 0.0124 0.0141
Mycobacterium ulcerans fatty acid synthase Fas 0.04 0.137 0.1753
Chlamydia trachomatis acyl carrier protein 0.0129 0.0207 0.2016
Mycobacterium ulcerans polyketide synthase MbtC 0.032 0.1025 0.1312

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.41 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.975 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.942 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.939 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.825 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.746 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.722 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.717 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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