Detailed information for compound 1183577

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.267 | Formula: C17H12BrF3N4O2S
  • H donors: 2 H acceptors: 1 LogP: 5.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc(cc1)Br)N/N=C/1\C(=O)N(c2c1cc(cc2)OC(F)(F)F)C
  • InChi: 1S/C17H12BrF3N4O2S/c1-25-13-7-6-11(27-17(19,20)21)8-12(13)14(15(25)26)23-24-16(28)22-10-4-2-9(18)3-5-10/h2-8H,1H3,(H2,22,24,28)/b23-14-
  • InChiKey: JRTIGBSUCDVYTP-UCQKPKSFSA-N  

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
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0188 0.0226
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.306 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.1018 0.1225
Echinococcus granulosus lamin dm0 0.0027 0.0857 0.1031
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.3971 0.4537
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1049 0.1199
Schistosoma mansoni apoferritin-2 0.0008 0.0062 0.0074
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1049 0.1262
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0122 0.0139
Schistosoma mansoni hypothetical protein 0.0188 0.78 0.938
Schistosoma mansoni dishevelled 0.001 0.0122 0.0147
Schistosoma mansoni hypothetical protein 0.0031 0.1049 0.1262
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.1018 0.3051
Schistosoma mansoni ferritin light chain 0.0008 0.0062 0.0074
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.001 0.0122 0.0122
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1246 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1018 0.1164
Onchocerca volvulus 0.0028 0.0901 0.0901
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.959 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1049 0.1262
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0117 0.0141
Loa Loa (eye worm) hypothetical protein 0.0031 0.1049 0.1199
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 1
Schistosoma mansoni tar DNA-binding protein 0.02 0.8315 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0044 0.0053
Mycobacterium leprae conserved hypothetical protein 0.0036 0.1246 0.3948
Trichomonas vaginalis esterase, putative 0.0036 0.1246 0.1246
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0044 0.0053
Schistosoma mansoni dishevelled 0.001 0.0122 0.0147
Loa Loa (eye worm) hypothetical protein 0.0148 0.6079 0.6946
Schistosoma mansoni hypothetical protein 0.0011 0.0188 0.0226
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.1246 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.1018 0.1225
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0257 0.0309
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 1
Onchocerca volvulus 0.0031 0.1018 0.1018
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0857 0.0979
Echinococcus granulosus GPCR family 2 0.0031 0.1049 0.1262
Brugia malayi hypothetical protein 0.0016 0.0403 0.0461
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0117 0.0141
Echinococcus multilocularis cpg binding protein 0.003 0.097 0.1166
Plasmodium vivax SET domain protein, putative 0.0031 0.1018 0.1004
Schistosoma mansoni cpg binding protein 0.003 0.097 0.1166
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1246 0.1246
Loa Loa (eye worm) hypothetical protein 0.0036 0.1246 0.1423
Loa Loa (eye worm) hypothetical protein 0.0036 0.1246 0.1423
Schistosoma mansoni regulator of G protein signaling 0.001 0.0122 0.0147
Loa Loa (eye worm) DIX domain-containing protein 0.001 0.0122 0.0139
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1049 0.1199
Echinococcus granulosus ferritin 0.0008 0.0062 0.0074
Schistosoma mansoni dep domain containing protein 0.001 0.0122 0.0147
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.1018 0.1225
Schistosoma mansoni lamin 0.0027 0.0857 0.1031
Loa Loa (eye worm) hypothetical protein 0.0099 0.3971 0.4537
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 0.5
Schistosoma mansoni tar DNA-binding protein 0.02 0.8315 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.306 1
Loa Loa (eye worm) TAR-binding protein 0.02 0.8315 0.95
Echinococcus granulosus tar DNA binding protein 0.02 0.8315 1
Schistosoma mansoni ferritin 0.0008 0.0062 0.0074
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.1246 0.1242
Brugia malayi beta-lactamase 0.0036 0.1246 0.1423
Loa Loa (eye worm) beta-lactamase 0.0036 0.1246 0.1423
Plasmodium vivax hypothetical protein, conserved 0.0036 0.1246 0.2004
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.1902 0.1931
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.1018 0.1225
Schistosoma mansoni hypothetical protein 0.0031 0.1049 0.1262
Echinococcus multilocularis musashi 0.0027 0.0857 0.1031
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1049 0.1262
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.1018 0.1225
Brugia malayi Muscleblind-like protein 0.0148 0.6079 0.6946
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.306 0.368
Onchocerca volvulus 0.001 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0012 0.0236 0.0269
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0791 0.6348
Echinococcus multilocularis tar DNA binding protein 0.02 0.8315 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0188 0.0226
Loa Loa (eye worm) hypothetical protein 0.0026 0.0836 0.0955
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.1902 0.6136
Onchocerca volvulus 0.0036 0.1246 0.1246
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1246 1
Brugia malayi Pre-SET motif family protein 0.0031 0.1018 0.1164
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0318 0.0364
Brugia malayi Pre-SET motif family protein 0.021 0.8753 1
Mycobacterium ulcerans lipase LipD 0.0036 0.1246 0.3948
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0791 0.6348
Schistosoma mansoni intermediate filament proteins 0.0027 0.0857 0.1031
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.1246 0.1423
Loa Loa (eye worm) hypothetical protein 0.0012 0.0236 0.0269
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0122 0.0147
Loa Loa (eye worm) hypothetical protein 0.0148 0.6079 0.6946
Schistosoma mansoni ferritin light chain 0.0008 0.0062 0.0074
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0856 0.0287
Schistosoma mansoni hypothetical protein 0.0188 0.78 0.938
Brugia malayi RNA recognition motif domain containing protein 0.02 0.8315 0.95
Echinococcus multilocularis muscleblind protein 0.0148 0.6079 0.7311
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0112 0.0128
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.1246 0.3948
Onchocerca volvulus 0.0036 0.1246 0.1246
Echinococcus multilocularis lamin 0.0027 0.0857 0.1031
Brugia malayi DIX domain containing protein 0.001 0.0122 0.0139
Schistosoma mansoni tar DNA-binding protein 0.02 0.8315 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0857 0.0979
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0122 0.0147
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.2026 0.6478
Schistosoma mansoni hypothetical protein 0.0068 0.2619 0.3149
Trichomonas vaginalis ferritin, putative 0.0008 0.0062 0.0062
Schistosoma mansoni cpg binding protein 0.0028 0.0901 0.1084
Brugia malayi hypothetical protein 0.001 0.0122 0.0139
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0044 0.0053
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.02 0.8315 0.95
Toxoplasma gondii ABC1 family protein 0.0036 0.1246 0.3824
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1246 0.1246
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1049 0.1262
Mycobacterium tuberculosis Conserved protein 0.0036 0.1246 0.1242
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1246 0.1246
Brugia malayi hypothetical protein 0.0025 0.0791 0.0903
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0122 0.0139
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0122 0.0139
Brugia malayi intermediate filament protein 0.0027 0.0857 0.0979
Echinococcus multilocularis lamin dm0 0.0027 0.0857 0.1031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.3971 0.4537
Leishmania major hypothetical protein, conserved 0.0036 0.1246 1
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0122 0.0147
Schistosoma mansoni hypothetical protein 0.0031 0.1049 0.1262
Loa Loa (eye worm) hypothetical protein 0.0013 0.0257 0.0293
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.1246 0.1242
Echinococcus multilocularis expressed protein 0.0008 0.0062 0.0074
Mycobacterium ulcerans beta-lactamase 0.0036 0.1246 0.3948
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0945 0.1136
Onchocerca volvulus 0.0027 0.0857 0.0857
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1049 0.1199
Echinococcus granulosus intermediate filament protein 0.0027 0.0857 0.1031
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0318 0.0364
Mycobacterium leprae Probable lipase LipE 0.0036 0.1246 0.3948
Loa Loa (eye worm) hypothetical protein 0.0036 0.1246 0.1423
Mycobacterium ulcerans hypothetical protein 0.0036 0.1246 0.3948
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0901 0.1029
Schistosoma mansoni hypothetical protein 0.0031 0.1049 0.1262
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0044 0.0053
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.306 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.1246 0.1242
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.1246 0.1242
Onchocerca volvulus 0.0036 0.1246 0.1246
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0856 0.0287
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0257 0.0309
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.1902 0.2287
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.2298 0.2764
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0122 0.0147
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 1
Schistosoma mansoni ferritin 0.0008 0.0062 0.0074
Loa Loa (eye worm) hypothetical protein 0.0036 0.1246 0.1423
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.1246 0.3948
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.1246 0.1498
Mycobacterium tuberculosis Conserved protein 0.0036 0.1246 0.1242
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1246 0.1498
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.306 0.368
Echinococcus granulosus expressed protein 0.0008 0.0062 0.0074
Mycobacterium tuberculosis Conserved protein 0.0036 0.1246 0.1242
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.1246 0.1242
Brugia malayi N-terminal motif family protein 0.02 0.833 0.9517
Brugia malayi Probable ClpP-like protease 0.0078 0.306 0.3496
Schistosoma mansoni ferritin 0.0008 0.0062 0.0074
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.02 0.833 0.833
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.3971 0.4537
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0857 0.0979
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.1018 0.1225
Echinococcus granulosus lamin 0.0027 0.0857 0.1031
Loa Loa (eye worm) RNA binding protein 0.02 0.8315 0.95
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.1246 0.1423
Loa Loa (eye worm) hypothetical protein 0.0068 0.2619 0.2992
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0122 0.0147
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0122 0.0147
Brugia malayi hypothetical protein 0.001 0.0122 0.0139
Loa Loa (eye worm) hypothetical protein 0.0027 0.0857 0.0979
Loa Loa (eye worm) hypothetical protein 0.0025 0.0791 0.0903
Echinococcus multilocularis muscleblind protein 1 0.0148 0.6079 0.7311
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0044 0.0053
Echinococcus granulosus muscleblind protein 0.0148 0.6079 0.7311
Echinococcus multilocularis ferritin 0.0008 0.0062 0.0074
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.2619 0.2992
Schistosoma mansoni ferritin 0.0008 0.0062 0.0074
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0856 0.2648
Loa Loa (eye worm) hypothetical protein 0.001 0.0122 0.0139
Echinococcus multilocularis GPCR, family 2 0.0031 0.1049 0.1262
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.306 0.368
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0122 0.0147
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1246 0.1498
Brugia malayi beta-lactamase family protein 0.0036 0.1246 0.1423
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.1018 0.1225
Echinococcus granulosus geminin 0.0188 0.78 0.938
Toxoplasma gondii hypothetical protein 0.0027 0.0856 0.2497
Echinococcus granulosus cpg binding protein 0.003 0.097 0.1166
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0122 0.0147
Schistosoma mansoni tar DNA-binding protein 0.02 0.8315 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0122 0.0139
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1246 0.1246
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1246 0.1246
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.306 1
Brugia malayi RNA binding protein 0.02 0.8315 0.95
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.1246 0.1498
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0122 0.0147
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.1902 0.1931
Brugia malayi TAR-binding protein 0.02 0.8315 0.95
Echinococcus multilocularis geminin 0.0188 0.78 0.938
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0122 0.0139
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.8753 1
Schistosoma mansoni apoferritin-2 0.0008 0.0062 0.0074
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.1902 0.2287
Schistosoma mansoni lamin 0.0027 0.0857 0.1031
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0856 0.2648
Loa Loa (eye worm) histone methyltransferase 0.001 0.0117 0.0134
Brugia malayi beta-lactamase family protein 0.0036 0.1246 0.1423
Loa Loa (eye worm) hypothetical protein 0.0078 0.306 0.3496
Brugia malayi CXXC zinc finger family protein 0.0028 0.0901 0.1029
Loa Loa (eye worm) hypothetical protein 0.001 0.0122 0.0139
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0122 0.0147
Onchocerca volvulus 0.0027 0.0857 0.0857
Loa Loa (eye worm) hypothetical protein 0.0036 0.1246 0.1423
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.306 1
Schistosoma mansoni cpg binding protein 0.003 0.097 0.1166
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0122 0.0147
Schistosoma mansoni tar DNA-binding protein 0.02 0.8315 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.1246 0.1242
Loa Loa (eye worm) hypothetical protein 0.02 0.833 0.9517
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0791 0.2276
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0122 0.0147
Loa Loa (eye worm) hypothetical protein 0.0036 0.1246 0.1423
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.1246 0.1242

Activities

Activity type Activity value Assay description Source Reference
IC90 (functional) > 100 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 4 days by microplate alamar blue assay ChEMBL. 18804379

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.