Detailed information for compound 1793058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.82 | Formula: C13H9ClN4OS2
  • H donors: 0 H acceptors: 4 LogP: 3 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)c1nnc(sc1n2)N1C(C)SCC1=O
  • InChi: 1S/C13H9ClN4OS2/c1-6-18(10(19)5-20-6)13-17-16-11-8-4-7(14)2-3-9(8)15-12(11)21-13/h2-4,6H,5H2,1H3
  • InChiKey: APBFXXJRGYQTDK-UHFFFAOYSA-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 Cytochrome P450 family protein 0.0023 0.0081 0.0271
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0056 0.1299 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0056 0.1299 0.2459
Entamoeba histolytica hypothetical protein 0.0023 0.0089 0.0092
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0884 0.1673
Loa Loa (eye worm) hypothetical protein 0.0081 0.2214 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0081 0.0081
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.1221 0.5514
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0081 0.0364
Schistosoma mansoni CREB-binding protein 2 0.0102 0.2978 0.5635
Echinococcus granulosus tar DNA binding protein 0.0064 0.1606 0.3039
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0056 0.1299 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0884 0.1673
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0056 0.1299 0.5868
Echinococcus multilocularis geminin 0.0165 0.5284 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.1606 0.7253
Treponema pallidum exodeoxyribonuclease (exoA) 0.0056 0.1299 0.1266
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1606 0.3039
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.4341 0.4341
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0294 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.1363 0.1363
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1606 0.7253
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.4336 0.882
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.4916 1
Trichomonas vaginalis ap endonuclease, putative 0.0056 0.1299 0.1346
Echinococcus multilocularis CREB binding protein 0.007 0.1808 0.3422
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0081 0.0164
Trichomonas vaginalis ap endonuclease, putative 0.0056 0.1299 0.1346
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0089 0.018
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1363 0.2579
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0056 0.1299 0.2643
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1363 0.2772
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.4336 1
Brugia malayi RNA binding protein 0.0064 0.1606 0.5394
Toxoplasma gondii hypothetical protein 0.0047 0.099 0.7442
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0081 0.0364
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0089 0.018
Mycobacterium ulcerans hypothetical protein 0.0155 0.4916 1
Echinococcus multilocularis dna polymerase eta 0.0047 0.0981 0.1856
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1606 0.3039
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0056 0.1299 0.2643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0102 0.2978 0.5635
Schistosoma mansoni hypothetical protein 0.0165 0.5284 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1004 0.4532
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.2214 0.7437
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1606 0.3039
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0056 0.1299 0.2459
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0884 0.1673
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.1098 0.1098
Brugia malayi TAZ zinc finger family protein 0.0102 0.2978 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.1363 0.2772
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1606 0.7253
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.4336 0.882
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.2214 0.419
Schistosoma mansoni DNA polymerase eta 0.0047 0.0981 0.1856
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0056 0.1299 0.1346
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0081 0.0081
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0884 0.1673
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0089 0.0089
Echinococcus granulosus geminin 0.0165 0.5284 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.2214 0.419
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.0468 0.3137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0884 0.1673
Leishmania major cytochrome p450-like protein 0.0023 0.0081 0.0081
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.4341 0.4341
Treponema pallidum fructose-bisphosphate aldolase 0.0284 0.9653 1
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0981 0.3294
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0981 0.0981
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Leishmania major DNA polymerase eta, putative 0.0047 0.0981 0.0981
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0056 0.1299 0.1299
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1363 0.2772
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.0468 0.0468
Toxoplasma gondii exonuclease III APE 0.0056 0.1299 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1363 0.4576
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0081 0.0364
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0081 0.0081
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0884 0.3992
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.9653 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0767 0.0767
Loa Loa (eye worm) CBP-B 0.0071 0.1841 0.8313
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0089 0.018
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.4341 0.4341
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0056 0.1299 0.1299
Echinococcus granulosus CREB binding protein 0.0063 0.1552 0.2936
Brugia malayi Cytochrome P450 family protein 0.0051 0.1137 0.382
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.1137 0.5137
Leishmania major DNA polymerase eta, putative 0.0033 0.0468 0.0468
Giardia lamblia Fructose-bisphosphate aldolase 0.0284 0.9653 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0089 0.0089
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1606 0.3039
Echinococcus granulosus dna polymerase eta 0.0047 0.0981 0.1856
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9653 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0884 0.1673
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0884 0.2969
Schistosoma mansoni hypothetical protein 0.0165 0.5284 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1606 0.5394
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0767 0.0767
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0056 0.1299 0.1346
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.2214 0.419
Brugia malayi TAR-binding protein 0.0064 0.1606 0.5394
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1363 0.2579
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0056 0.1299 0.1299
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1606 0.3039
Brugia malayi exodeoxyribonuclease III family protein 0.0056 0.1299 0.4364
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0981 0.0981
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0056 0.1299 0.1299
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0884 0.1673
Loa Loa (eye worm) hypothetical protein 0.0047 0.0981 0.443
Onchocerca volvulus 0.0081 0.2214 0.5
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0089 0.5
Schistosoma mansoni ap endonuclease 0.0056 0.1299 0.2459
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0767 0.0767
Schistosoma mansoni ap endonuclease 0.0056 0.1299 0.2459
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.1363 0.2579
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0056 0.1299 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.9653 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0081 0.0271
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1606 0.3039
Echinococcus granulosus CREB binding protein 0.0102 0.2978 0.5635
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0767 0.0767

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 9 mm Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition at 100 ug/mL after 48 hr by agar diffusion method ChEMBL. No reference
IZ (functional) = 11 mm Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition at 250 ug/mL after 48 hr by agar diffusion method ChEMBL. No reference
IZ (functional) = 14 mm Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition at 500 ug/mL after 48 hr by agar diffusion method ChEMBL. No reference
IZ (functional) = 17 mm Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition at 750 ug/mL after 48 hr by agar diffusion method ChEMBL. No reference
IZ (functional) = 19 mm Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition at 1000 ug/mL after 48 hr by agar diffusion method ChEMBL. No reference
IZ (functional) = 21 mm Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition at 1250 ug/mL after 48 hr by agar diffusion method ChEMBL. No reference
MIC (functional) = 30 ug ml-1 Antibacterial activity against Escherichia coli MTCC 1573 assessed as growth inhibition after 24 hr by tube dilution method 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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