Detailed information for compound 1178006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.333 | Formula: C22H14BrN3O4S
  • H donors: 2 H acceptors: 4 LogP: 4.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cc2c([nH]1)c(ccc2)S(=O)(=O)c1ccccc1
  • InChi: 1S/C22H14BrN3O4S/c23-14-9-10-18-16(12-14)21(27)25-26(18)22(28)17-11-13-5-4-8-19(20(13)24-17)31(29,30)15-6-2-1-3-7-15/h1-12,24H,(H,25,27)
  • InChiKey: FCIXBJKWKCJGHV-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 RNA binding protein 0.0064 0.3101 0.6261
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3101 0.9781
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.082 0.2701
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2833 0.283
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0558 0.3697
Plasmodium falciparum pyruvate kinase 2 0.0017 0.0405 0.2464
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.317 0.317
Echinococcus multilocularis pyruvate kinase 0.0017 0.0405 0.0401
Schistosoma mansoni pyruvate kinase 0.0033 0.1309 0.1309
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0309
Toxoplasma gondii pyruvate kinase PyKII 0.0017 0.0405 0.1426
Echinococcus granulosus pyruvate kinase 0.0017 0.0405 0.0401
Loa Loa (eye worm) hypothetical protein 0.0024 0.082 0.2576
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1528 0.1528
Brugia malayi calpain 5 0.0019 0.0558 0.1126
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.1309 0.3935
Schistosoma mansoni calpain C (C02 family) 0.0019 0.0558 0.0558
Loa Loa (eye worm) hypothetical protein 0.0023 0.0747 0.2346
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3101 0.3101
Echinococcus granulosus pyruvate kinase 0.0017 0.0405 0.0401
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.1131 0.1127
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.082 0.1466
Echinococcus multilocularis pyruvate kinase 0.0033 0.1309 0.1306
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0011 0.0095 0.0091
Loa Loa (eye worm) hypothetical protein 0.0024 0.082 0.2576
Chlamydia trachomatis pyruvate kinase 0.0033 0.1309 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.3101 0.9781
Echinococcus granulosus calpain 0.0019 0.0558 0.0554
Brugia malayi jmjC domain containing protein 0.0097 0.4953 1
Schistosoma mansoni hypothetical protein 0.0037 0.1528 0.1528
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.1309 0.8679
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0474 0.3039
Schistosoma mansoni cpg binding protein 0.0033 0.1341 0.1341
Schistosoma mansoni cpg binding protein 0.0031 0.1239 0.1239
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.4953 0.4951
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.1586 0.1586
Echinococcus multilocularis pyruvate kinase 0.0017 0.0405 0.0401
Mycobacterium leprae Probable pyruvate kinase PykA 0.0033 0.1309 1
Brugia malayi PHD-finger family protein 0.003 0.1131 0.2283
Giardia lamblia PHD finger protein 15 0.003 0.1131 0.8028
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.4953 0.4951
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0558 0.0554
Giardia lamblia Pyruvate kinase 0.0033 0.1309 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.1239 0.39
Loa Loa (eye worm) pyruvate kinase 0.0033 0.1309 0.4122
Brugia malayi TAR-binding protein 0.0064 0.3101 0.6261
Loa Loa (eye worm) hypothetical protein 0.0018 0.0474 0.1483
Loa Loa (eye worm) hypothetical protein 0.003 0.1131 0.3559
Echinococcus multilocularis pyruvate kinase 0.0017 0.0405 0.0401
Entamoeba histolytica hypothetical protein 0.0037 0.1528 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.082 0.1664
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0474 0.0231
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.1131 0.3984
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1528 0.1525
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.0747 0.2346
Leishmania major pyruvate kinase 0.0033 0.1309 0.3302
Schistosoma mansoni pyruvate kinase 0.0033 0.1309 0.1309
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2833 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0069 0.336 0.3357
Loa Loa (eye worm) calpain family protein 1 0.0066 0.317 1
Onchocerca volvulus 0.0031 0.1239 0.337
Echinococcus multilocularis calpain family protein 1, d 0.0046 0.2063 0.206
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.1293 0.3622
Loa Loa (eye worm) hypothetical protein 0.0066 0.317 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.1586 0.4997
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0033 0.1309 0.369
Schistosoma mansoni pyruvate kinase 0.0017 0.0405 0.0405
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.1309 0.3935
Schistosoma mansoni calpain (C02 family) 0.0019 0.0558 0.0558
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.336 0.336
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.0558 0.0558
Echinococcus granulosus pyruvate kinase 0.0017 0.0405 0.0401
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0558 0.0558
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.082 0.1466
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.2919 0.9208
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.1309 0.7904
Schistosoma mansoni hypothetical protein 0.003 0.1131 0.1131
Brugia malayi Inositol-1 0.0036 0.1508 0.3046
Echinococcus multilocularis hypothetical protein 0.0019 0.0558 0.0554
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.2838 1
Entamoeba histolytica hypothetical protein 0.0037 0.1528 1
Brugia malayi calpain 7 0.0019 0.0558 0.1126
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.082 0.1152
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1508 1
Echinococcus multilocularis pyruvate kinase 0.0033 0.1309 0.1306
Plasmodium vivax pyruvate kinase, putative 0.0033 0.1309 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1508 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0474 0.1483
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.082 0.2701
Echinococcus multilocularis peregrin 0.003 0.1131 0.1127
Entamoeba histolytica hypothetical protein 0.0037 0.1528 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.1508 0.4385
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3101 0.3101
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0558 0.3697
Brugia malayi AMP-binding enzyme family protein 0.0024 0.082 0.1655
Brugia malayi calpain family protein 1 0.0066 0.317 0.6401
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0546 0.1103
Plasmodium vivax pyruvate kinase 2, putative 0.0017 0.0405 0.2464
Loa Loa (eye worm) inositol-1 0.0036 0.1508 0.4751
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.001 0.0013 0.0027
Echinococcus multilocularis calpain A 0.0069 0.336 0.3357
Plasmodium vivax hypothetical protein, conserved 0.003 0.1131 0.8514
Trypanosoma brucei antigen, putative 0.0019 0.0558 0.3697
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.082 0.1466
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1508 0.1505
Onchocerca volvulus 0.0046 0.2063 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.1309 0.7904
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1508 0.1505
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.1309 0.3935
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2833 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2833 0.2833
Echinococcus multilocularis calpain 0.0019 0.0558 0.0554
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.082 0.1466
Brugia malayi calpain family protein 1 0.0066 0.317 0.6401
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.1293 0.9666
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0474 0.3039
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.1586 0.1586
Echinococcus granulosus calpain A 0.0019 0.0558 0.0554
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1508 0.5315
Echinococcus multilocularis pyruvate kinase 0.0026 0.0918 0.0914
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1508 0.5
Plasmodium vivax calpain, putative 0.0019 0.0558 0.3738
Loa Loa (eye worm) pyruvate kinase 0.0033 0.1309 0.4122
Echinococcus granulosus tar DNA binding protein 0.0064 0.3101 0.3098
Brugia malayi hypothetical protein 0.0037 0.1528 0.3085
Schistosoma mansoni cpg binding protein 0.0033 0.1341 0.1341
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3101 0.3101
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.1586 0.1583
Echinococcus granulosus cpg binding protein 0.0033 0.1341 0.1337
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2833 1
Echinococcus granulosus calpain A 0.0069 0.336 0.3357
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.1131 0.3984
Brugia malayi Bromodomain containing protein 0.003 0.1131 0.2283
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1508 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0011 0.0095 0.0091
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0558 0.0554
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3101 0.9781
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3101 0.3101
Echinococcus granulosus pyruvate kinase 0.0033 0.1309 0.1306
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.082 0.1466
Brugia malayi PHD-finger family protein 0.0011 0.0102 0.0206
Mycobacterium ulcerans hypothetical protein 0.0024 0.082 0.1466
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.336 0.336
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0017 0.0444 0.0444
Leishmania major pyruvate kinase 0.0033 0.1309 0.3302
Echinococcus multilocularis calpain 5 0.0019 0.0558 0.0554
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2833 1
Brugia malayi CXXC zinc finger family protein 0.0031 0.1239 0.2501
Loa Loa (eye worm) hypothetical protein 0.0046 0.2063 0.6505
Loa Loa (eye worm) calpain 5 0.0019 0.0558 0.1748
Echinococcus granulosus pyruvate kinase 0.0033 0.1309 0.1306
Echinococcus granulosus peregrin 0.003 0.1131 0.1127
Loa Loa (eye worm) hypothetical protein 0.0033 0.1309 0.4122
Loa Loa (eye worm) hypothetical protein 0.0051 0.2331 0.7349
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.082 0.1466
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.1309 0.2643
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1528 0.1525
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0558 0.0558
Brugia malayi jmjC domain containing protein 0.0038 0.1586 0.3203
Loa Loa (eye worm) pyruvate kinase 0.0033 0.1309 0.4122
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3101 0.3098
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0019 0.0558 0.3697
Plasmodium falciparum pyruvate kinase 0.0033 0.1309 1
Mycobacterium ulcerans pyruvate kinase 0.0033 0.1309 0.3541
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3101 0.6261
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.1131 0.1127
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.082 0.1152
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.1508 0.9797
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1508 0.4178
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.1309 0.2643
Onchocerca volvulus Alhambra homolog 0.003 0.1131 0.2501
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.1309 0.4613
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.1131 0.1131
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2833 1
Loa Loa (eye worm) calpain family protein 1 0.0046 0.2063 0.6505
Loa Loa (eye worm) hypothetical protein 0.0066 0.317 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.082 0.1466
Loa Loa (eye worm) hypothetical protein 0.0018 0.0474 0.1483
Loa Loa (eye worm) hypothetical protein 0.0024 0.082 0.2576
Trypanosoma brucei pyruvate kinase 1 0.0033 0.1309 0.8679
Echinococcus granulosus jumonji domain containing protein 0.0041 0.1789 0.1785
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3101 0.3101
Loa Loa (eye worm) PHD-finger family protein 0.003 0.1131 0.3559
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1508 1
Echinococcus granulosus calpain 5 0.0019 0.0558 0.0554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2833 0.283
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1508 1
Trypanosoma brucei kinesin, putative 0.0019 0.0558 0.3697
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2833 0.9983
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.082 0.2701
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0558 0.3697
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.082 0.1152
Loa Loa (eye worm) calpain 0.0019 0.0558 0.1748
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.336 0.3357
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0558 0.3697
Schistosoma mansoni inositol monophosphatase 0.0036 0.1508 0.1508
Schistosoma mansoni inositol monophosphatase 0.0036 0.1508 0.1508
Brugia malayi AMP-binding enzyme family protein 0.0024 0.082 0.1655
Schistosoma mansoni jumonji domain containing protein 0.0077 0.3822 0.3822
Loa Loa (eye worm) hypothetical protein 0.0046 0.2063 0.6505
Loa Loa (eye worm) hypothetical protein 0.0018 0.0474 0.1483
Entamoeba histolytica pyruvate kinase, putative 0.0023 0.0747 0.195
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.1484 0.1481
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.1789 0.1785
Entamoeba histolytica hypothetical protein 0.0037 0.1528 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1508 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.082 0.1664
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2833 0.2833
Brugia malayi AMP-binding enzyme family protein 0.0024 0.082 0.1655
Loa Loa (eye worm) hypothetical protein 0.0018 0.0474 0.1483
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.3243 0.3243
Echinococcus multilocularis cpg binding protein 0.0033 0.1341 0.1337
Plasmodium falciparum phd finger protein, putative 0.003 0.1131 0.8514
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0558 0.3697

Activities

No activities found for this compound.

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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