Detailed information for compound 143887

Basic information

Technical information
  • TDR Targets ID: 143887
  • Name: 5-bromo-2-[[2-[(4-bromo-2-carboxyphenyl)carba moyl]pyridine-4-carbonyl]amino]benzoic acid
  • MW: 563.152 | Formula: C21H13Br2N3O6
  • H donors: 4 H acceptors: 7 LogP: 4.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(c(c1)C(=O)O)NC(=O)c1ccnc(c1)C(=O)Nc1ccc(cc1C(=O)O)Br
  • InChi: 1S/C21H13Br2N3O6/c22-11-1-3-15(13(8-11)20(29)30)25-18(27)10-5-6-24-17(7-10)19(28)26-16-4-2-12(23)9-14(16)21(31)32/h1-9H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
  • InChiKey: CJZSZJBJLCMUSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-bromo-2-[[2-[(4-bromo-2-carboxy-phenyl)carbamoyl]pyridine-4-carbonyl]amino]benzoic acid
  • 5-bromo-2-[[[2-[(4-bromo-2-carboxyanilino)-oxomethyl]-4-pyridyl]-oxomethyl]amino]benzoic acid
  • 5-bromo-2-[[2-[(4-bromo-2-carboxy-phenyl)carbamoyl]pyridin-4-yl]carbonylamino]benzoic acid
  • 5-bromo-2-[[2-[(4-bromo-2-carboxy-phenyl)carbamoyl]isonicotinoyl]amino]benzoic acid
  • 5-bromo-2-[[[2-[[(4-bromo-2-carboxyphenyl)amino]-oxomethyl]-4-pyridyl]-oxomethyl]amino]benzoic acid
  • 5-Bromo-2-({2-[N-(4-bromo-2-carboxyphenyl)carbamoyl](4-pyridyl)}carbonylamino)benzoic acid
  • AIDS-070258
  • AIDS070258

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Loa Loa (eye worm) beta-lactamase 0.0036 0.0032 0.1285
Onchocerca volvulus Huntingtin homolog 0.012 0.0128 1
Trichomonas vaginalis esterase, putative 0.0036 0.0032 0.0647
Trypanosoma brucei protein kinase, putative 0.0054 0.0052 0.3667
Echinococcus multilocularis ribonuclease H1 0.0027 0.0021 0.41
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.1285
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.1285
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 0.0251 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0032 0.0647
Schistosoma mansoni hypothetical protein 0.0015 0.0008 0.0802
Schistosoma mansoni hypothetical protein 0.0015 0.0008 0.0802
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.8738 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0052 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0032 0.1285
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.1851
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0032 0.3524
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0052 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0052 0.1835
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0052 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0052 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0043 0.1731
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0032 0.6179
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0032 0.1292
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.1285
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0008 0.1619
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0043 0.8324
Trypanosoma brucei RNA helicase, putative 0.01 0.0105 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0128 0.5118
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0043 0.1731
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.0052 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.1285
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0008 0.0337
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0046 0.1851
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0032 0.6179
Brugia malayi beta-lactamase 0.0036 0.0032 0.1285
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0032 0.0647
Brugia malayi RNase H family protein 0.0027 0.0021 0.0853
Schistosoma mansoni hypothetical protein 0.0015 0.0008 0.0802
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0008 0.0337
Leishmania major hypothetical protein, conserved 0.0036 0.0032 0.3524
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0052 0.1835
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0008 0.1619
Loa Loa (eye worm) hypothetical protein 0.0033 0.0029 0.115
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0024 0.0309
Onchocerca volvulus Huntingtin homolog 0.012 0.0128 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.0021 0.2031
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0032 0.0647
Onchocerca volvulus 0.0036 0.0032 0.1014
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0052 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0008 0.0337
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0052 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0032 0.0647
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0032 0.1285
Echinococcus granulosus ribonuclease H1 0.0027 0.0021 0.41
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.0021 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.0128 0.5118
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0052 0.4953
Loa Loa (eye worm) hypothetical protein 0.0015 0.0008 0.0337
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0043 0.8324
Schistosoma mansoni phosphoglucomutase 0.0027 0.0021 0.2031
Brugia malayi hypothetical protein 0.012 0.0128 0.5118
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0178 0.0195 0.776
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0052 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0125 0.4978
Schistosoma mansoni hypothetical protein 0.0015 0.0008 0.0802
Mycobacterium ulcerans transcriptional regulator 0.8738 1 1
Onchocerca volvulus 0.0036 0.0032 0.1014
Loa Loa (eye worm) hypothetical protein 0.0178 0.0195 0.776
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.1285
Mycobacterium ulcerans AcrR family transcriptional regulator 0.8738 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0008 0.1619
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0032 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0052 1
Schistosoma mansoni hypothetical protein 0.0033 0.0029 0.2739
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.1285
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0032 0.3061
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0046 0.1851
Brugia malayi beta-lactamase family protein 0.0036 0.0032 0.1285
Echinococcus multilocularis GPCR, family 2 0.0015 0.0008 0.1619
Mycobacterium ulcerans TetR family transcriptional regulator 0.8738 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0052 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0052 0.1835
Trypanosoma brucei unspecified product 0.0029 0.0024 0.0309
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0029 0.115
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0024 0.0309
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0052 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0046 0.1851
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.0255 0.0224
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0021 0.5
Onchocerca volvulus 0.0036 0.0032 0.1014
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0052 1
Trichomonas vaginalis conserved hypothetical protein 0.0173 0.0189 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0052 0.208
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0024 0.0309
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0032 0.3061
Brugia malayi MH2 domain containing protein 0.0117 0.0125 0.4978
Echinococcus granulosus GPCR family 2 0.0015 0.0008 0.1619
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0052 0.3667
Toxoplasma gondii ABC1 family protein 0.0036 0.0032 0.3524
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0024 0.0309
Schistosoma mansoni hypothetical protein 0.01 0.0105 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0032 0.3524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0043 0.8324
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0008 0.1619
Brugia malayi MAP kinase sur-1 0.0054 0.0052 0.208
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0032 0.0647
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0043 0.4123
Brugia malayi beta-lactamase family protein 0.0036 0.0032 0.1285
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0043 0.4123
Brugia malayi RNase H family protein 0.0027 0.0021 0.0853
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0052 0.1835
Brugia malayi follicle stimulating hormone receptor 0.0227 0.0251 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0125 0.4978
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0043 0.8324
Brugia malayi RNase H family protein 0.0027 0.0021 0.0853
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0043 0.4123
Schistosoma mansoni phosphoglucomutase 0.0027 0.0021 0.2031

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 uM Evaluated for inhibition of HIV-2 reverse transcriptase ChEMBL. 9873592
IC50 (binding) = 17 uM Evaluated for inhibition of HIV-2 reverse transcriptase ChEMBL. 9873592
IC50 (binding) = 66 uM Evaluated for inhibition of HIV-1 reverse transcriptase ChEMBL. 9873592
IC50 (binding) = 66 uM Evaluated for inhibition of HIV-1 reverse transcriptase ChEMBL. 9873592

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.

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