Detailed information for compound 460887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.242 | Formula: C15H10BrN5OS
  • H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NN=C(/C/1=C/c1cn(c2c1c(Br)ccc2)C)c1cnns1
  • InChi: 1S/C15H10BrN5OS/c1-21-7-8(13-10(16)3-2-4-11(13)21)5-9-14(18-19-15(9)22)12-6-17-20-23-12/h2-7H,1H3,(H,19,22)/b9-5-
  • InChiKey: MNWXBITVQKJCIF-UITAMQMPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
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
Plasmodium vivax histone deacetylase 1, putative 0.0402 0.4798 0.8714
Schistosoma mansoni hypothetical protein 0.0096 0.1038 0.2163
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0065 0.0135
Echinococcus multilocularis histone deacetylase 1 0.0402 0.4798 0.4798
Plasmodium vivax peptide deformylase, putative 0.0458 0.5482 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.127 0.2258
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0617 0.0617
Echinococcus granulosus histone deacetylase 8 0.0115 0.127 0.2258
Trypanosoma cruzi histone deacetylase, putative 0.0158 0.1796 0.3685
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.013 0.0231
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0231 0.0393
Mycobacterium ulcerans peptide deformylase 0.0458 0.5482 1
Echinococcus granulosus histone deacetylase 6 0.0158 0.1796 0.3191
Leishmania major histone deacetylase, putative 0.0158 0.1796 0.3685
Trypanosoma brucei Peptide deformylase 2 0.0175 0.2007 0.4129
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0055 0.0542 0.0715
Onchocerca volvulus 0.0096 0.1038 0.0805
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0072 0.0128
Leishmania major hypothetical protein, conserved 0.0024 0.0162 0.0247
Echinococcus multilocularis importin subunit beta 1 0.003 0.0231 0.0231
Trypanosoma brucei histone deacetylase, putative 0.0158 0.1796 0.3685
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0434 0.0905
Echinococcus granulosus roundabout 2 0.0018 0.008 0.0142
Loa Loa (eye worm) hypothetical protein 0.003 0.0231 0.041
Plasmodium falciparum importin beta, putative 0.003 0.0231 0.013
Leishmania major polypeptide deformylase-like protein, putative 0.0175 0.2007 0.4129
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0078 0.0819 0.1707
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.013 0.0271
Schistosoma mansoni importin beta-1 0.003 0.0231 0.048
Trypanosoma cruzi histone deacetylase, putative 0.0115 0.127 0.258
Treponema pallidum polypeptide deformylase (def) 0.0458 0.5482 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0055 0.0542 0.0715
Loa Loa (eye worm) hypothetical protein 0.0068 0.0702 0.1248
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0434 0.0905
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0434 0.0434
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0096 0.1038 0.1845
Trichomonas vaginalis histone deacetylase, putative 0.0402 0.4798 0.8152
Schistosoma mansoni ap endonuclease 0.0055 0.0542 0.113
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0617 0.0855
Schistosoma mansoni hypothetical protein 0.0015 0.0044 0.0091
Echinococcus multilocularis snurportin 1 0.0321 0.3794 0.3794
Plasmodium falciparum histone deacetylase, putative 0.0158 0.1796 0.3071
Echinococcus granulosus histone deacetylase 0.0158 0.1796 0.3191
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0434 0.0771
Schistosoma mansoni histone deacetylase 0.0402 0.4798 1
Entamoeba histolytica hypothetical protein 0.0035 0.0289 0.0277
Schistosoma mansoni survival motor neuron protein 0.0096 0.1038 0.2163
Brugia malayi Histone deacetylase family protein 0.0158 0.1796 0.3191
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0161 0.0246
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0231 0.0393
Plasmodium falciparum peptide deformylase 0.0458 0.5482 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0589 0.1047
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0289 0.0603
Loa Loa (eye worm) histone deacetylase 11 0.0115 0.127 0.2258
Loa Loa (eye worm) histone deacetylase 1 0.0402 0.4798 0.8527
Echinococcus multilocularis histone deacetylase 8 0.0115 0.127 0.127
Echinococcus granulosus zinc finger protein 0.0019 0.0095 0.0168
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0429 0.5123 0.9104
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0458 0.5482 1
Brugia malayi histone deacetylase 11 0.0115 0.127 0.2258
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0065 0.0135
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0055 0.0542 0.0963
Echinococcus granulosus importin subunit beta 1 0.003 0.0231 0.041
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0321 0.3794 0.6743
Loa Loa (eye worm) histone deacetylase 7A 0.0158 0.1796 0.3191
Loa Loa (eye worm) hypothetical protein 0.0015 0.0045 0.008
Entamoeba histolytica histone deacetylase, putative 0.0402 0.4798 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0434 0.0771
Schistosoma mansoni histone deacetylase hda2 0.0115 0.127 0.2647
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0055 0.0542 0.0963
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0107 0.0191
Trypanosoma cruzi histone deacetylase 1, putative 0.0402 0.4798 1
Echinococcus granulosus histone deacetylase 6 0.0158 0.1796 0.3191
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.2102 0.3735
Loa Loa (eye worm) hypothetical protein 0.0018 0.008 0.0142
Brugia malayi hypothetical protein 0.0024 0.0162 0.0287
Echinococcus multilocularis histone deacetylase 7 0.0158 0.1796 0.1796
Leishmania major histone deacetylase, putative 0.0402 0.4798 1
Brugia malayi exodeoxyribonuclease III family protein 0.0055 0.0542 0.0963
Trypanosoma cruzi histone deacetylase, putative 0.0115 0.127 0.258
Trypanosoma cruzi histone deacetylase, putative 0.0158 0.1796 0.3685
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0434 0.0771
Echinococcus multilocularis histone deacetylase 6 0.0158 0.1796 0.1796
Brugia malayi Bromodomain containing protein 0.0037 0.0317 0.0563
Trypanosoma brucei histone deacetylase 4 0.0158 0.1796 0.3685
Brugia malayi hypothetical protein 0.0035 0.0289 0.0514
Loa Loa (eye worm) hypothetical protein 0.0041 0.0369 0.0655
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0402 0.4798 0.8152
Plasmodium falciparum histone deacetylase 2 0.0158 0.1796 0.3071
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0571 0.1015
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0055 0.0542 0.1048
Schistosoma mansoni nephrin 0.0014 0.0035 0.0073
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0055 0.0542 0.0822
Loa Loa (eye worm) hypothetical protein 0.0024 0.0162 0.0287
Toxoplasma gondii histone deacetylase HDAC5 0.0115 0.127 0.2084
Echinococcus granulosus histone deacetylase 6 0.0158 0.1796 0.3191
Toxoplasma gondii exonuclease III APE 0.0055 0.0542 0.0715
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.2102 0.3735
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0289 0.0289
Echinococcus granulosus histone deacetylase 7 0.0158 0.1796 0.3191
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0055 0.0542 0.1048
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0458 0.5482 1
Schistosoma mansoni hypothetical protein 0.0321 0.3794 0.7908
Brugia malayi RNA, U transporter 1 0.0085 0.091 0.1617
Trypanosoma brucei histone deacetylase 2 0.0115 0.127 0.258
Brugia malayi PHD-finger family protein 0.0024 0.0158 0.0281
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0402 0.4798 0.8152
Loa Loa (eye worm) hypothetical protein 0.0018 0.008 0.0142
Schistosoma mansoni hypothetical protein 0.0035 0.0289 0.0603
Schistosoma mansoni histone deacetylase 4 5 0.0158 0.1796 0.3742
Schistosoma mansoni histone deacetylase hda2 0.0158 0.1796 0.3742
Loa Loa (eye worm) hypothetical protein 0.0043 0.0388 0.0689
Plasmodium vivax SET domain protein, putative 0.0062 0.0617 0.0855
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0571 0.0571
Echinococcus multilocularis zinc finger protein 0.0019 0.0095 0.0095
Onchocerca volvulus Histone deacetylase 10 homolog 0.0115 0.127 0.1249
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.0617 0.1285
Echinococcus granulosus histone deacetylase 1 0.0402 0.4798 0.8527
Loa Loa (eye worm) hypothetical protein 0.0078 0.0819 0.1456
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0231 0.013
Toxoplasma gondii histone deacetylase HDAC2 0.0402 0.4798 0.8714
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0078 0.0819 0.0819
Trypanosoma cruzi histone deacetylase, putative 0.0158 0.1796 0.3685
Trypanosoma cruzi histone deacetylase 1, putative 0.0402 0.4798 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0115 0.127 0.2647
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.013 0.013
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0162 0.0247
Schistosoma mansoni histone deacetylase 4 5 0.0158 0.1796 0.3742
Echinococcus multilocularis histone deacetylase 6 0.0158 0.1796 0.1796
Leishmania major histone deacetylase, putative 0.0402 0.4798 1
Trichomonas vaginalis histone deacetylase, putative 0.0402 0.4798 0.8152
Echinococcus multilocularis histone deacetylase 0.0158 0.1796 0.1796
Echinococcus granulosus twitchin 0.0014 0.0035 0.0063
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0434 0.0771
Brugia malayi histone deacetylase 3 (HD3) 0.0402 0.4798 0.8527
Entamoeba histolytica hypothetical protein 0.0035 0.0289 0.0277
Loa Loa (eye worm) hypothetical protein 0.0402 0.4798 0.8527
Trypanosoma brucei Polypeptide deformylase 1 0.0175 0.2007 0.4129
Onchocerca volvulus 0.0488 0.5849 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.0428 0.076
Echinococcus multilocularis histone deacetylase 6 0.0158 0.1796 0.1796
Giardia lamblia Histone deacetylase 0.0402 0.4798 1
Trichomonas vaginalis histone deacetylase, putative 0.0402 0.4798 0.8152
Loa Loa (eye worm) histone deacetylase 3 0.0402 0.4798 0.8527
Schistosoma mansoni zinc finger protein 0.0015 0.0044 0.0091
Schistosoma mansoni ap endonuclease 0.0055 0.0542 0.113
Trichomonas vaginalis histone deacetylase, putative 0.0402 0.4798 0.8152
Schistosoma mansoni bromodomain containing protein 0.0061 0.0614 0.1279
Trichomonas vaginalis ap endonuclease, putative 0.0055 0.0542 0.067
Echinococcus granulosus survival motor neuron protein 1 0.047 0.5627 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0434 0.0905
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0055 0.0542 0.1048
Plasmodium vivax importin-beta 2, putative 0.003 0.0231 0.013
Brugia malayi Pre-SET motif family protein 0.0062 0.0617 0.1096
Plasmodium vivax histone deacetylase, putative 0.0158 0.1796 0.3071
Brugia malayi hypothetical protein 0.0016 0.0055 0.0099
Trypanosoma cruzi Peptide deformylase 2, putative 0.0175 0.2007 0.4129
Onchocerca volvulus 0.0167 0.1906 0.2465
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0175 0.2007 0.4129
Loa Loa (eye worm) hypothetical protein 0.0037 0.0318 0.0565
Loa Loa (eye worm) hypothetical protein 0.0039 0.0346 0.0615
Echinococcus granulosus snurportin 1 0.0321 0.3794 0.6743
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0045 0.008
Leishmania major importin beta-1 subunit, putative 0.0024 0.0161 0.0246
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0402 0.4798 0.8152
Plasmodium vivax histone deacetylase 2, putative 0.0158 0.1796 0.3071
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0162 0.0247
Schistosoma mansoni zinc finger protein 0.0019 0.0095 0.0197
Schistosoma mansoni cell adhesion molecule 0.0015 0.0045 0.0094
Schistosoma mansoni hypothetical protein 0.002 0.0107 0.0223
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0617 0.1285
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0289 0.0513
Echinococcus granulosus histone lysine methyltransferase setb 0.0078 0.0819 0.1456
Brugia malayi Importin beta-1 subunit 0.003 0.0231 0.041
Echinococcus granulosus neuroglian 0.0014 0.0035 0.0063
Trichomonas vaginalis histone deacetylase, putative 0.0402 0.4798 0.8152
Trypanosoma brucei histone deacetylase 3 0.0158 0.1796 0.3685
Brugia malayi Cytochrome P450 family protein 0.0046 0.0428 0.076
Trichomonas vaginalis ap endonuclease, putative 0.0055 0.0542 0.067
Schistosoma mansoni histone deacetylase 0.0402 0.4798 1
Brugia malayi Histone deacetylase family protein 0.0158 0.1796 0.3191
Echinococcus multilocularis roundabout 2 0.0018 0.008 0.008
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0055 0.0542 0.1048
Toxoplasma gondii histone deacetylase HDAC3 0.0402 0.4798 0.8714
Toxoplasma gondii hypothetical protein 0.0458 0.5482 1
Trichomonas vaginalis histone deacetylase, putative 0.0402 0.4798 0.8152
Entamoeba histolytica hypothetical protein 0.0035 0.0289 0.0277
Trypanosoma brucei histone deacetylase 1 0.0402 0.4798 1
Brugia malayi Histone deacetylase 1 0.0402 0.4798 0.8527
Brugia malayi hypothetical protein 0.047 0.5627 1
Leishmania major histone deacetylase, putative 0.0158 0.1796 0.3685
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0162 0.0247
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.1954 0.2556
Plasmodium vivax histone deacetylase, putative 0.0115 0.127 0.2084
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0175 0.2007 0.4129
Loa Loa (eye worm) hypothetical protein 0.0043 0.0388 0.0689
Loa Loa (eye worm) histone deacetylase 0.0158 0.1796 0.3191
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0289 0.0289
Echinococcus granulosus histone deacetylase 3 0.0402 0.4798 0.8527
Brugia malayi histone deacetylase 1 (HD1) 0.0402 0.4798 0.8527
Echinococcus multilocularis histone deacetylase 3 0.0402 0.4798 0.4798
Toxoplasma gondii histone deacetylase HDAC1 0.0158 0.1796 0.3071
Echinococcus multilocularis survival motor neuron protein 1 0.047 0.5627 0.5627
Plasmodium falciparum histone deacetylase 1 0.0402 0.4798 0.8714
Trichomonas vaginalis set domain proteins, putative 0.0488 0.5849 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0458 0.5482 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0175 0.2007 0.4129
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0289 0.0514
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0065 0.0115
Loa Loa (eye worm) hypothetical protein 0.047 0.5627 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0065 0.0065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0434 0.0434
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0078 0.0819 0.1707
Brugia malayi Bromodomain containing protein 0.0073 0.0753 0.1338
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0055 0.0542 0.0542
Chlamydia trachomatis peptide deformylase 0.0458 0.5482 0.5
Toxoplasma gondii histone deacetylase HDAC4 0.0115 0.127 0.2084
Echinococcus multilocularis neuroglian 0.0014 0.0035 0.0035
Entamoeba histolytica hypothetical protein 0.0035 0.0289 0.0277
Brugia malayi Pre-SET motif family protein 0.0429 0.5123 0.9104

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay ChEMBL. 17239587
IC50 (binding) = 8 nM Inhibition of human cytoplasmic VEGFR2 expressed in baculovirus after 15 mins by time resolved fluorescence assay ChEMBL. 17239587
Inhibition (binding) = 1 % Inhibition of human VEGFR2 in HUVEC at 50 nM by phosphorylation assay relative to control ChEMBL. 17239587
Inhibition (binding) = 1 % Inhibition of human VEGFR2 in HUVEC at 50 nM by phosphorylation assay relative to control ChEMBL. 17239587

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.

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