Detailed information for compound 341438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.274 | Formula: C21H15BrN4O
  • H donors: 2 H acceptors: 3 LogP: 4.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)Nc1nnc(c2c1cccc2)c1ccc(cc1)C(=O)N
  • InChi: 1S/C21H15BrN4O/c22-15-9-11-16(12-10-15)24-21-18-4-2-1-3-17(18)19(25-26-21)13-5-7-14(8-6-13)20(23)27/h1-12H,(H2,23,27)(H,24,26)
  • InChiKey: UAARDIOGVFSTCH-UHFFFAOYSA-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
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
Brugia malayi Immunoglobulin I-set domain containing protein 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
Echinococcus multilocularis aryl hydrocarbon receptor 0.0025 0.0064 0.0089
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0058 0.0268 0.5
Leishmania major acyl carrier protein, putative 0.0058 0.0268 0.0401
Echinococcus granulosus AMP dependent ligase 0.0058 0.0268 0.052
Loa Loa (eye worm) hypoxia-induced factor 1 0.0298 0.1783 0.3456
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0835 0.5158 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0058 0.0268 0.0206
Onchocerca volvulus 0.0058 0.0268 0.0769
Mycobacterium ulcerans formate hydrogenlyase HycD 0.0083 0.0429 0.0165
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0058 0.0268 0.052
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.1055 0.2044
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0058 0.0268 0.5
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0835 0.5158 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0058 0.0268 0.0206
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0448 0.2722 1
Treponema pallidum nitrogen fixation protein (rnfC) 0.0186 0.1077 1
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0058 0.0268 0.0401
Schistosoma mansoni aryl hydrocarbon receptor 0.0096 0.0513 0.0994
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0835 0.5158 1
Brugia malayi hypoxia-induced factor 1 0.0298 0.1783 0.3097
Toxoplasma gondii type I fatty acid synthase, putative 0.0058 0.0268 0.5
Mycobacterium ulcerans putative regulatory protein 0.0071 0.0355 0.0089
Onchocerca volvulus Fatty acid synthase homolog 0.0058 0.0268 0.0769
Loa Loa (eye worm) hypothetical protein 0.0018 0.0018 0.0035
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0835 0.5158 1
Schistosoma mansoni NADH dehydrogenase subunit 1 0.0083 0.0429 0.0832
Entamoeba histolytica acyl-CoA synthetase, putative 0.0058 0.0268 0.5
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0025 0.0064 0.0124
Brugia malayi PAS domain containing protein 0.0096 0.0513 0.05
Onchocerca volvulus 0.0083 0.0429 0.1374
Echinococcus granulosus acyl carrier protein mitochondrial 0.0058 0.0268 0.052
Entamoeba histolytica acyl-CoA synthetase, putative 0.0058 0.0268 0.5
Echinococcus multilocularis NADH dehydrogenase 0.0058 0.0268 0.0487
Onchocerca volvulus 0.0083 0.0429 0.1374
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0835 0.5158 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.1055 0.1608
Mycobacterium tuberculosis Conserved hypothetical protein 0.0186 0.1077 0.0831
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0058 0.0268 0.0206
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1605 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0835 0.5158 0.5025
Onchocerca volvulus 0.0167 0.0954 0.3351
Schistosoma mansoni single-minded 0.0096 0.0513 0.0994
Loa Loa (eye worm) acyl carrier protein 0.0058 0.0268 0.052
Loa Loa (eye worm) hypothetical protein 0.0025 0.0064 0.0124
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.0058 0.0268 0.0769
Mycobacterium leprae Probable polyketide synthase Pks1 0.0058 0.0268 0.0206
Mycobacterium tuberculosis Possible formate hydrogenlyase HycD (FHL) 0.0083 0.0429 0.0165
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0835 0.5158 1
Mycobacterium ulcerans membrane protein ComEA 0.0186 0.1077 0.0831
Schistosoma mansoni acyl carrier protein 0.0058 0.0268 0.052
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0058 0.0268 0.0206
Plasmodium vivax acyl carrier protein, putative 0.0058 0.0268 0.5
Mycobacterium leprae conserved hypothetical protein 0.0058 0.0268 0.0206
Brugia malayi bHLH-PAS transcription factor 0.0071 0.0355 0.0177
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0058 0.0268 0.0206
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0835 0.5158 1
Toxoplasma gondii acyl carrier protein ACP 0.0058 0.0268 0.5
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0025 0.0064 0.0124
Brugia malayi NADH dehydrogenase subunit 1, identical 0.0083 0.0429 0.0329
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0058 0.0268 0.0206
Schistosoma mansoni hypothetical protein 0.0058 0.0268 0.052
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0058 0.0268 0.0487
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0309 0.1848 0.323
Mycobacterium ulcerans proteasome PrcA 0.1605 1 1
Loa Loa (eye worm) acyl carrier protein 0.0058 0.0268 0.052
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0835 0.5158 1
Echinococcus granulosus roundabout 2 0.0018 0.0018 0.0035
Echinococcus multilocularis AMP dependent ligase 0.0058 0.0268 0.0487
Echinococcus granulosus aryl hydrocarbon receptor 0.0025 0.0064 0.0124
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0835 0.5158 1
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0058 0.0268 0.052
Loa Loa (eye worm) NADH dehydrogenase subunit 1 0.0083 0.0429 0.0832
Mycobacterium leprae Polyketide synthase Pks13 0.0058 0.0268 0.0206
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0835 0.5158 0.5025
Echinococcus granulosus NADH dehydrogenase 0.0058 0.0268 0.052
Toxoplasma gondii type I fatty acid synthase, putative 0.0058 0.0268 0.5
Schistosoma mansoni hypothetical protein 0.0309 0.1848 0.3583
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0058 0.0268 0.0206
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.0979 0.3443
Loa Loa (eye worm) hypothetical protein 0.0058 0.0268 0.052
Onchocerca volvulus 0.0058 0.0268 0.0769
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0025 0.0064 0.0089
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0309 0.1848 0.3583
Brugia malayi hypothetical protein 0.0323 0.194 0.3419
Chlamydia trachomatis acyl carrier protein 0.0058 0.0268 1
Brugia malayi NADH dehydrogenase subunit 1 0.0083 0.0429 0.0329
Loa Loa (eye worm) hypothetical protein 0.0018 0.0018 0.0035
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0058 0.0268 0.0206
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0835 0.5158 1
Echinococcus granulosus single minded 2 0.0071 0.0355 0.0688
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0835 0.5158 1
Brugia malayi hypothetical protein 0.0083 0.0429 0.0329
Plasmodium falciparum acyl carrier protein 0.0058 0.0268 0.5
Onchocerca volvulus 0.0071 0.0355 0.1096
Onchocerca volvulus 0.0058 0.0268 0.0769
Echinococcus multilocularis transfer RNA-Lys 0.0071 0.0355 0.0656
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0309 0.1848 0.1623
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0835 0.5158 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0309 0.1848 0.1623
Loa Loa (eye worm) hypothetical protein 0.0323 0.194 0.3761
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0835 0.5158 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 3.9 uM Inhibition of FGFR1/VEGFR2 chimeric construct expressed in HEK293 cells by ELISA ChEMBL. 19101155
IC50 (binding) = 0.1 uM Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide ChEMBL. 16143524
IC50 (binding) = 0.1 uM Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide ChEMBL. 16143524
IC50 (binding) = 0.1 uM Inhibition of VEGFR2 by HTRF method ChEMBL. 19101155
Inhibition (binding) = 53 % Percent inhibition of Vascular endothelial growth factor receptor 1 at 10 uM ChEMBL. 16143524
Inhibition (binding) = 53 % Percent inhibition of Vascular endothelial growth factor receptor 1 at 10 uM ChEMBL. 16143524
Inhibition (binding) = 71 % Percent inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ChEMBL. 16143524
Inhibition (binding) = 71 % Percent inhibition of Vascular endothelial growth factor receptor 2 at 10 uM ChEMBL. 16143524

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

2 literature references were collected for this gene.

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