Detailed information for compound 1044557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.607 | Formula: C24H18N2O2S3
  • H donors: 1 H acceptors: 3 LogP: 6.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1csc(c1c1nc2c(s1)cccc2)NS(=O)(=O)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C24H18N2O2S3/c1-16-15-29-24(22(16)23-25-20-9-5-6-10-21(20)30-23)26-31(27,28)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15,26H,1H3
  • InChiKey: NPWPNJVUSDFSSU-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

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL References

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 ImpB/MucB/SamB family protein 0.0068 0.1416 0.4386
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0665 0.0665
Toxoplasma gondii ABC1 family protein 0.0041 0.0619 0.3416
Trypanosoma cruzi DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.1043 0.1663
Brugia malayi beta-lactamase family protein 0.0041 0.0619 0.1918
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.1043 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0859 0.0859
Echinococcus multilocularis dna polymerase kappa 0.0068 0.1416 0.2292
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0665 0.0583
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0859 0.0859
Loa Loa (eye worm) hypothetical protein 0.0041 0.0619 0.1918
Loa Loa (eye worm) hypothetical protein 0.0055 0.1043 0.3231
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0218 0.5983 1
Leishmania major hypothetical protein, conserved 0.0041 0.0619 0.0619
Trypanosoma cruzi DNA polymerase eta, putative 0.0081 0.1812 0.1812
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.1383 0.2786
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0974 0.3018
Mycobacterium ulcerans DNA polymerase IV 0.0068 0.1416 0.2851
Schistosoma mansoni rab6-interacting 0.0023 0.0057 0.006
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 0.1383 0.1383
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0665 0.1026
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0081 0.1812 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Echinococcus granulosus ubiquitin specific protease 41 0.0043 0.0665 0.1026
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0068 0.1416 0.2292
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.1043 0.1663
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0218 0.5983 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0665 0.0583
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0166 0.4397 0.4397
Mycobacterium leprae Probable lipase LipE 0.0041 0.0619 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0068 0.1416 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0619 0.0948
Trypanosoma cruzi DNA polymerase eta, putative 0.0127 0.3228 0.3228
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0974 0.3018
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0619 0.1918
Schistosoma mansoni loxhd1 0.0023 0.0057 0.006
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.1275 0.3952
Schistosoma mansoni rab6-interacting 0.0023 0.0057 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.1275 0.2056
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0619 0.1918
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0067 0.1383 0.4286
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0974 0.1017
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0665 0.1026
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0619 0.1246
Trypanosoma brucei DNA polymerase IV, putative 0.0068 0.1416 0.1416
Echinococcus granulosus geminin 0.0195 0.5274 0.8803
Mycobacterium ulcerans beta-lactamase 0.0041 0.0619 0.1246
Brugia malayi beta-lactamase 0.0041 0.0619 0.1918
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 0.1383 0.1129
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0068 0.1416 0.1177
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.1307 0.2109
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.1307 0.2109
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0057 0.0178
Trypanosoma brucei unspecified product 0.0068 0.1416 0.1416
Loa Loa (eye worm) hypothetical protein 0.0127 0.3228 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0043 0.0665 0.0695
Schistosoma mansoni hypothetical protein 0.0337 0.9576 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.1275 0.2056
Schistosoma mansoni lipoxygenase 0.0064 0.1307 0.1365
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0619 0.0646
Schistosoma mansoni hypothetical protein 0.0195 0.5274 0.5508
Loa Loa (eye worm) hypothetical protein 0.0041 0.0619 0.1918
Loa Loa (eye worm) hypothetical protein 0.0041 0.0619 0.1918
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0166 0.4397 0.4397
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0778 0.0778
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0619 0.0619
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0619 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0974 0.1547
Trypanosoma brucei DNA polymerase eta, putative 0.0127 0.3228 0.3228
Mycobacterium tuberculosis Conserved hypothetical protein 0.0068 0.1416 0.1177
Brugia malayi hypothetical protein 0.0023 0.0057 0.0178
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0974 0.1017
Leishmania major DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Mycobacterium ulcerans DNA polymerase IV 0.0068 0.1416 0.2851
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0665 0.1026
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.1247 0.3865
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0043 0.0665 0.4701
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.1043 0.1089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0974 0.1547
Schistosoma mansoni terminal deoxycytidyl transferase 0.0068 0.1416 0.1478
Echinococcus multilocularis ubiquitin specific protease 41 0.0043 0.0665 0.1026
Loa Loa (eye worm) beta-lactamase 0.0041 0.0619 0.1918
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 0.1383 0.1445
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.1275 0.1332
Echinococcus granulosus dna polymerase kappa 0.0068 0.1416 0.2292
Onchocerca volvulus 0.0041 0.0619 0.5698
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0043 0.0665 0.0695
Brugia malayi ImpB/MucB/SamB family protein 0.0127 0.3228 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0859 0.0859
Schistosoma mansoni hypothetical protein 0.0195 0.5274 0.5508
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0166 0.4397 0.4397
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0068 0.1416 0.1478
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.1043 0.1663
Trypanosoma cruzi DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0619 0.0948
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.1043 0.1663
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0665 0.0665
Mycobacterium ulcerans hypothetical protein 0.0041 0.0619 0.1246
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0665 0.1026
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.1043 0.1089
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0351 1 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0043 0.0665 0.0665
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0043 0.0665 0.2062
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.1043 0.3231
Loa Loa (eye worm) hypothetical protein 0.0023 0.0057 0.0178
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0351 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0619 0.0619
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0974 0.1547
Echinococcus granulosus dna polymerase eta 0.0127 0.3228 0.535
Brugia malayi beta-lactamase family protein 0.0041 0.0619 0.1918
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0619 1
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.1043 0.1089
Plasmodium vivax multidomain scavenger receptor, putative 0.0023 0.0057 0.0927
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0351 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Onchocerca volvulus 0.0055 0.1043 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0974 0.1547
Schistosoma mansoni DNA polymerase eta 0.0127 0.3228 0.3371
Plasmodium falciparum LCCL domain-containing protein 0.0023 0.0057 1
Onchocerca volvulus 0.0041 0.0619 0.5698
Toxoplasma gondii hypothetical protein 0.0057 0.1079 0.5952
Mycobacterium ulcerans hypothetical protein 0.0185 0.4966 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0974 0.1017
Trypanosoma brucei DNA polymerase IV, putative 0.0068 0.1416 0.1416
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0619 0.1246
Leishmania major DNA polymerase eta, putative 0.0081 0.1812 0.1812
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0068 0.1416 0.2292
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0068 0.1416 0.1416
Schistosoma mansoni lipoxygenase 0.0023 0.0057 0.006
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0619 0.0619
Echinococcus multilocularis geminin 0.0195 0.5274 0.8803
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.1383 0.2786
Echinococcus multilocularis dna polymerase eta 0.0127 0.3228 0.535
Giardia lamblia DINP protein human, muc B family 0.0068 0.1416 1
Brugia malayi mbt repeat family protein 0.0055 0.1043 0.3231
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.1383 0.2238
Trypanosoma brucei unspecified product 0.0047 0.0778 0.0778
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.1383 0.2238
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Loa Loa (eye worm) hypothetical protein 0.0043 0.0665 0.2062
Loa Loa (eye worm) hypothetical protein 0.0041 0.0619 0.1918
Loa Loa (eye worm) hypothetical protein 0.0063 0.1275 0.3952
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0859 0.0859
Trypanosoma brucei unspecified product 0.0047 0.0778 0.0778
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.1275 0.2056
Trypanosoma cruzi DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.1275 0.2056
Leishmania major DNA polymerase eta, putative 0.0127 0.3228 0.3228
Loa Loa (eye worm) hypothetical protein 0.0023 0.0057 0.0178
Loa Loa (eye worm) hypothetical protein 0.0041 0.0619 0.1918
Mycobacterium ulcerans lipase LipD 0.0041 0.0619 0.1246
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0665 0.0583
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0068 0.1416 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0619 0.1918
Brugia malayi mbt repeat family protein 0.0055 0.1043 0.3231
Brugia malayi hypothetical protein 0.0023 0.0057 0.0178
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0619 0.0646
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0068 0.1416 0.4386
Entamoeba histolytica deoxycytidyl transferase, putative 0.0068 0.1416 1
Onchocerca volvulus 0.0041 0.0619 0.5698
Loa Loa (eye worm) MBCTL1 0.0063 0.1275 0.3952
Schistosoma mansoni polycystin 1-related 0.0023 0.0057 0.006
Mycobacterium tuberculosis Conserved hypothetical protein 0.0185 0.4966 0.6422
Trypanosoma brucei DNA polymerase IV, putative 0.0068 0.1416 0.1416
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.1186 0.1186
Trypanosoma brucei DNA polymerase kappa, putative 0.0068 0.1416 0.1416
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0665 0.0665
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0778 0.0778
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0265 0.7387 1
Brugia malayi Doublecortin family protein 0.0023 0.0057 0.0178
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0778 0.0778
Schistosoma mansoni hypothetical protein 0.0023 0.0057 0.006

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 uM Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay ChEMBL. 19359184

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.

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