Detailed information for compound 441350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.411 | Formula: C18H17N3O3S
  • H donors: 2 H acceptors: 5 LogP: 3.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCSc1ccc(cn1)C(=O)Nc1ccc(cc1C(=O)O)C#N
  • InChi: 1S/C18H17N3O3S/c1-2-3-8-25-16-7-5-13(11-20-16)17(22)21-15-6-4-12(10-19)9-14(15)18(23)24/h4-7,9,11H,2-3,8H2,1H3,(H,21,22)(H,23,24)
  • InChiKey: GJEIOBAMEKZECE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0015 0.0257 0.0429
Echinococcus granulosus beta LACTamase domain containing family member 0.0017 0.0399 0.0145
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0015 0.0257 0.132
Brugia malayi Thioredoxin reductase 0.0042 0.1947 0.2268
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0015 0.0257 0.132
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0096 0.526 0.8888
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2532 0.2335
Treponema pallidum NADH oxidase 0.0015 0.0257 0.0264
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0015 0.0257 0.132
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Trichomonas vaginalis esterase, putative 0.0017 0.0399 0.0149
Trichomonas vaginalis glucosylceramidase, putative 0.015 0.8518 0.8726
Trichomonas vaginalis penicillin-binding protein, putative 0.0017 0.0399 0.0149
Plasmodium falciparum glutathione reductase 0.0015 0.0257 0.132
Schistosoma mansoni hypothetical protein 0.003 0.1226 0.0994
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0096 0.526 0.8781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2532 0.2335
Toxoplasma gondii ABC1 family protein 0.0017 0.0399 0.2047
Brugia malayi hypothetical protein 0.0029 0.1163 0.1346
Mycobacterium leprae Probable lipase LipE 0.0017 0.0399 0.0673
Brugia malayi beta-lactamase 0.0017 0.0399 0.0446
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2532 0.2335
Brugia malayi bZIP transcription factor family protein 0.0038 0.1656 0.1926
Mycobacterium ulcerans beta-lactamase 0.0017 0.0399 0.0901
Plasmodium vivax glutathione reductase, putative 0.0042 0.1947 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.2532 0.2957
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0169 0.9724 1
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.1947 0.1907
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0038 0.1656 0.1436
Mycobacterium ulcerans esterase/lipase LipP 0.0017 0.0399 0.0901
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2532 0.2335
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0017 0.0399 0.0665
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.1947 1
Trichomonas vaginalis glucosylceramidase, putative 0.0103 0.5693 0.5742
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0096 0.526 0.8781
Plasmodium falciparum thioredoxin reductase 0.0015 0.0257 0.132
Brugia malayi glutathione reductase 0.0042 0.1947 0.2268
Brugia malayi beta-lactamase family protein 0.0017 0.0399 0.0446
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0257 0.132
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0017 0.0399 0.0665
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Schistosoma mansoni hypothetical protein 0.0174 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0107 0.5918 0.988
Trypanosoma brucei trypanothione reductase 0.0042 0.1947 1
Mycobacterium tuberculosis Probable reductase 0.0096 0.526 0.8781
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0037 0.1633 0.1899
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0015 0.0257 0.132
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0037 0.1633 0.1412
Mycobacterium tuberculosis Probable hydrolase 0.0017 0.0399 0.0665
Trypanosoma cruzi hypothetical protein, conserved 0.0017 0.0399 0.0837
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0015 0.0257 0.132
Mycobacterium tuberculosis Probable lipase LipE 0.0017 0.0399 0.0665
Mycobacterium ulcerans hypothetical protein 0.0017 0.0399 0.0901
Trichomonas vaginalis D-aminoacylase, putative 0.0017 0.0399 0.0149
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0083 0.4423 0.7474
Mycobacterium tuberculosis Conserved protein 0.0017 0.0399 0.0665
Mycobacterium tuberculosis Probable esterase LipL 0.0017 0.0399 0.0665
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0015 0.0257 0.0581
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0257 1
Echinococcus multilocularis jun protein 0.0038 0.1656 0.1436
Trichomonas vaginalis D-aminoacylase, putative 0.0017 0.0399 0.0149
Toxoplasma gondii NADPH-glutathione reductase 0.0015 0.0257 0.132
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Onchocerca volvulus 0.0037 0.1633 0.2484
Leishmania major trypanothione reductase 0.0042 0.1947 1
Schistosoma mansoni jun-related protein 0.003 0.1226 0.0994
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0107 0.5918 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Trichomonas vaginalis D-aminoacylase, putative 0.0017 0.0399 0.0149
Trichomonas vaginalis glucosylceramidase, putative 0.015 0.8518 0.8726
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0107 0.5918 0.988
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.015 0.8518 1
Schistosoma mansoni hypothetical protein 0.0174 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0017 0.0399 0.0145
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2532 0.2335
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0017 0.0399 0.0145
Schistosoma mansoni thyroid hormone receptor 0.0065 0.3354 0.3178
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0096 0.526 0.8781
Loa Loa (eye worm) hypothetical protein 0.0036 0.1593 0.1471
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0.3354 0.3178
Trichomonas vaginalis glucosylceramidase, putative 0.015 0.8518 0.8726
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0083 0.4423 0.7385
Trichomonas vaginalis penicillin-binding protein, putative 0.0017 0.0399 0.0149
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0017 0.0399 0.0665
Mycobacterium ulcerans lipase LipD 0.0017 0.0399 0.0901
Trichomonas vaginalis glucosylceramidase, putative 0.015 0.8518 0.8726
Echinococcus multilocularis L aminoadipate semialdehyde 0.0037 0.1633 0.1412
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0015 0.0257 0.132
Onchocerca volvulus 0.0029 0.1163 0.1538
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0015 0.0257 0.132
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0108 0.599 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1633 0.152
Mycobacterium tuberculosis Conserved protein 0.0017 0.0399 0.0665
Toxoplasma gondii thioredoxin reductase 0.0042 0.1947 1
Plasmodium falciparum thioredoxin reductase 0.0042 0.1947 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0042 0.1947 0.325
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0015 0.0257 0.132
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Leishmania major hypothetical protein, conserved 0.0017 0.0399 0.2047
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0056 0.2801 0.2611
Echinococcus multilocularis geminin 0.0174 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0257 0.028
Mycobacterium leprae conserved hypothetical protein 0.0017 0.0399 0.0673
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0015 0.0257 1
Trichomonas vaginalis glucosylceramidase, putative 0.015 0.8518 0.8726
Onchocerca volvulus Glucosylceramidase homolog 0.0098 0.5369 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0015 0.0257 0.0581
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0015 0.0257 0.132
Schistosoma mansoni thyroid hormone receptor 0.0065 0.3354 0.3178
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0038 0.1656 0.1436
Loa Loa (eye worm) glutathione reductase 0.0042 0.1947 0.1907
Mycobacterium tuberculosis Probable lipase LipD 0.0017 0.0399 0.0665
Giardia lamblia Fructose-bisphosphate aldolase 0.0169 0.9724 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0056 0.2801 0.2611
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0017 0.0399 0.0901
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.1981 0.177
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0257 0.132
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0257 0.132
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0015 0.0257 0.0581
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2532 0.2335
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0169 0.9724 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0017 0.0399 0.0145
Echinococcus granulosus L aminoadipate semialdehyde 0.0037 0.1633 0.1412
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0017 0.0399 0.0446
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0083 0.4423 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0096 0.526 0.8781
Trichomonas vaginalis glucosylceramidase, putative 0.015 0.8518 0.8726
Trypanosoma cruzi hypothetical protein, conserved 0.0017 0.0399 0.0837
Schistosoma mansoni hypothetical protein 0.0056 0.2801 0.2611
Mycobacterium tuberculosis Probable oxidoreductase 0.0107 0.5918 0.988
Plasmodium falciparum glutathione reductase 0.0042 0.1947 1
Trichomonas vaginalis glucosylceramidase, putative 0.0098 0.5369 0.54
Treponema pallidum fructose-bisphosphate aldolase 0.0169 0.9724 1
Mycobacterium tuberculosis Conserved protein 0.0017 0.0399 0.0665
Echinococcus granulosus jun protein 0.0038 0.1656 0.1436
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0399 0.2047
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0257 1
Trichomonas vaginalis glucosylceramidase, putative 0.0103 0.5693 0.5742
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.015 0.8518 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0169 0.9724 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2532 0.2335
Brugia malayi beta-lactamase family protein 0.0017 0.0399 0.0446
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.2532 0.2628
Mycobacterium tuberculosis Probable dehydrogenase 0.0096 0.526 0.8781
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0257 0.132
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.1981 0.177
Trypanosoma brucei hypothetical protein, conserved 0.0017 0.0399 0.2047
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.1947 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Staphylococcus aureus UC 9218 ChEMBL. 17400450
MIC (functional) = 16 ug ml-1 Antibacterial activity against Staphylococcus aureus UC 9218 in presence of 10% human serum ChEMBL. 17400450
Ratio (functional) = 64 % Ratio of MIC of Staphylococcus aureus UC 9218 in presence of 10% serum to MIC of Staphylococcus aureus UC 9218 in absence of serum ChEMBL. 17400450

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.