Detailed information for compound 1806084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.317 | Formula: C22H20BrN3O2
  • H donors: 0 H acceptors: 1 LogP: 4.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C1OC(=NN1C(=O)C)c1ccc(cc1)n1c(C)ccc1C
  • InChi: 1S/C22H20BrN3O2/c1-14-4-5-15(2)25(14)20-12-8-17(9-13-20)21-24-26(16(3)27)22(28-21)18-6-10-19(23)11-7-18/h4-13,22H,1-3H3
  • InChiKey: IJMJCBCRKMPZLD-UHFFFAOYSA-N  

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
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Echinococcus granulosus neurogenic locus notch protein 0.0212 0.0153 0.01
Schistosoma mansoni notch 0.0212 0.0153 0.01
Entamoeba histolytica cyclin C, putative 0.0549 0.1908 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.031 0.0662 0.0612
Brugia malayi Cadherin domain containing protein 0.0212 0.0153 0.01
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0541 0.1867 0.1824
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0728 0.2842 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0728 0.2842 0.2803
Echinococcus multilocularis c4b binding protein beta chain 0.0392 0.109 0.1042
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Brugia malayi Thioredoxin reductase 0.21 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0728 0.2842 0.2803
Trypanosoma cruzi trypanothione reductase, putative 0.0728 0.2842 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0212 0.0153 0.01
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0193 0.0053 0.0053
Trypanosoma cruzi trypanothione reductase, putative 0.21 1 1
Brugia malayi pregnancy-associated plasma protein-A 0.0392 0.109 0.1042
Echinococcus granulosus c4b binding protein beta chain 0.0392 0.109 0.1042
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Echinococcus multilocularis cyclin dependent kinase 19 0.0689 0.2641 0.2602
Echinococcus granulosus thioredoxin glutathione reductase 0.21 1 1
Echinococcus granulosus defective proboscis extension response 0.031 0.0662 0.0612
Schistosoma mansoni serine/threonine protein kinase 0.0689 0.2641 0.2602
Echinococcus multilocularis neurogenic locus notch protein 0.0212 0.0153 0.01
Echinococcus granulosus Immunoglobulin 0.031 0.0662 0.0612
Loa Loa (eye worm) glutathione reductase 0.21 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0534 0.1834 0.179
Loa Loa (eye worm) Notch2 0.0212 0.0153 0.0153
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.031 0.0662 0.0662
Schistosoma mansoni nephrin 0.0389 0.1075 0.1027
Echinococcus multilocularis neurogenic locus protein delta 0.0212 0.0153 0.01
Echinococcus multilocularis fat cadherin tumor suppressor 0.0212 0.0153 0.01
Onchocerca volvulus 0.0392 0.109 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) thioredoxin reductase 0.21 1 1
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Schistosoma mansoni notch 0.0212 0.0153 0.01
Toxoplasma gondii thioredoxin reductase 0.21 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0411 0.1189 0.1189
Schistosoma mansoni laminin gamma-3 chain 0.0212 0.0153 0.01
Onchocerca volvulus 0.0212 0.0153 0.0957
Echinococcus granulosus protein jagged 2 0.0212 0.0153 0.01
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0541 0.1867 0.1824
Schistosoma mansoni notch 0.0212 0.0153 0.01
Echinococcus multilocularis basement membrane specific heparan sulfate 0.031 0.0662 0.0612
Brugia malayi Cyclin C 0.1083 0.4694 0.4666
Echinococcus granulosus delta-like protein 1 0.0212 0.0153 0.01
Brugia malayi Sushi domain 0.0392 0.109 0.1042
Plasmodium vivax glutathione reductase, putative 0.21 1 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Loa Loa (eye worm) hypothetical protein 0.031 0.0662 0.0662
Brugia malayi Cyclin, N-terminal domain containing protein 0.0541 0.1867 0.1824
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0728 0.2842 0.2803
Plasmodium vivax apical sushi protein, putative 0.0392 0.109 0.1042
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Echinococcus granulosus neuroglian 0.0389 0.1075 0.1027
Schistosoma mansoni Neurotrimin precursor (hNT) 0.031 0.0662 0.0612
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0728 0.2842 1
Echinococcus granulosus slit 2 protein 0.0212 0.0153 0.01
Onchocerca volvulus 0.0392 0.109 1
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Echinococcus granulosus twitchin 0.0392 0.109 0.1042
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0411 0.1189 0.1142
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Echinococcus granulosus neural cadherin 0.0212 0.0153 0.01
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Onchocerca volvulus 0.0212 0.0153 0.0957
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0728 0.2842 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Brugia malayi Calcium binding EGF domain containing protein 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.031 0.0662 0.0662
Schistosoma mansoni notch 0.0212 0.0153 0.01
Schistosoma mansoni cell adhesion molecule 0.0411 0.1189 0.1142
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0728 0.2842 0.2803
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0728 0.2842 0.2803
Trypanosoma brucei trypanothione reductase 0.21 1 1
Plasmodium falciparum apical sushi protein 0.0392 0.109 0.1042
Onchocerca volvulus Slit protein homolog 0.0212 0.0153 0.0957
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Brugia malayi Calcium binding EGF domain containing protein 0.0212 0.0153 0.01
Toxoplasma gondii rhoptry neck protein RON9 0.0392 0.109 0.1042
Brugia malayi Delta serrate ligand family protein 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) gastrulation defective protein 1 0.0686 0.2627 0.2627
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Brugia malayi GCC2 and GCC3 family protein 0.0604 0.2196 0.2154
Loa Loa (eye worm) hypothetical protein 0.0604 0.2196 0.2196
Trichomonas vaginalis glutathione reductase, putative 0.0728 0.2842 1
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0728 0.2842 0.2803
Onchocerca volvulus 0.0212 0.0153 0.0957
Brugia malayi Fibronectin type III domain containing protein 0.031 0.0662 0.0612
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Brugia malayi Immunoglobulin I-set domain containing protein 0.031 0.0662 0.0612
Echinococcus multilocularis Immunoglobulin 0.031 0.0662 0.0612
Leishmania major trypanothione reductase 0.21 1 1
Giardia lamblia High cysteine protein 0.0212 0.0153 0.0356
Loa Loa (eye worm) hypothetical protein 0.0436 0.1319 0.1319
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0728 0.2842 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0728 0.2842 1
Echinococcus granulosus fibropellin Ia 0.0212 0.0153 0.01
Schistosoma mansoni hypothetical protein 0.0212 0.0153 0.01
Plasmodium falciparum thioredoxin reductase 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Echinococcus granulosus protein jagged 2 0.0212 0.0153 0.01
Echinococcus granulosus roundabout 2 0.049 0.1602 0.1557
Loa Loa (eye worm) hypothetical protein 0.0193 0.0053 0.0053
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Onchocerca volvulus Putative cubilin 0.0212 0.0153 0.0957
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0728 0.2842 0.2803
Brugia malayi notch-like transmembrane receptor 0.0212 0.0153 0.01
Loa Loa (eye worm) cyclin C 0.1083 0.4694 0.4694
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0728 0.2842 0.2803
Echinococcus granulosus neurogenic locus notch protein 4 0.0212 0.0153 0.01
Onchocerca volvulus 0.0392 0.109 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.21 1 1
Loa Loa (eye worm) programmed cell death 8 0.0193 0.0053 0.0053
Schistosoma mansoni c4b-binding protein beta chain 0.0392 0.109 0.1042
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Echinococcus multilocularis protein jagged 2 0.0212 0.0153 0.01
Trichomonas vaginalis mercuric reductase, putative 0.0728 0.2842 1
Brugia malayi Protein kinase domain containing protein 0.0689 0.2641 0.2602
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0392 0.109 0.109
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0728 0.2842 1
Onchocerca volvulus 0.0392 0.109 1
Toxoplasma gondii NADPH-glutathione reductase 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Plasmodium falciparum glutathione reductase 0.21 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Echinococcus multilocularis protein jagged 1 0.0212 0.0153 0.01
Brugia malayi Immunoglobulin I-set domain containing protein 0.0411 0.1189 0.1142
Echinococcus granulosus notch 0.0212 0.0153 0.01
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Echinococcus multilocularis Immunoglobulin 0.031 0.0662 0.0612
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0728 0.2842 0.2803
Treponema pallidum NADH oxidase 0.0728 0.2842 1
Echinococcus granulosus protein jagged 1 0.0212 0.0153 0.01
Echinococcus multilocularis slit 2 protein 0.0212 0.0153 0.01
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0728 0.2842 0.2803
Plasmodium falciparum thioredoxin reductase 0.21 1 1
Brugia malayi Muscle positioning protein 4 0.0212 0.0153 0.01
Onchocerca volvulus Neurogenic locus notch homolog 0.0212 0.0153 0.0957
Echinococcus granulosus cyclin dependent kinase 19 0.0689 0.2641 0.2602
Echinococcus multilocularis protein jagged 1 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.031 0.0662 0.0662
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Toxoplasma gondii rhoptry neck protein RON1 0.0392 0.109 0.1042
Onchocerca volvulus 0.0212 0.0153 0.0957
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Echinococcus multilocularis notch 0.0212 0.0153 0.01
Echinococcus multilocularis roundabout 2 0.049 0.1602 0.1557
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0728 0.2842 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Echinococcus multilocularis neural cadherin 0.0212 0.0153 0.01
Brugia malayi Calcium binding EGF domain containing protein 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.0268 0.0442 0.0442
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase 0.0689 0.2641 0.2641
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Echinococcus granulosus neurogenic locus protein delta 0.0212 0.0153 0.01
Echinococcus granulosus C type lectin domian containing protein 0.0392 0.109 0.1042
Schistosoma mansoni vesicular amine transporter 0.031 0.0662 0.0612
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0728 0.2842 1
Echinococcus granulosus neurogenic locus notch protein 0.0212 0.0153 0.01
Plasmodium falciparum glutathione reductase 0.0728 0.2842 0.2803
Schistosoma mansoni notch 0.0212 0.0153 0.01
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0728 0.2842 0.2803
Loa Loa (eye worm) hypothetical protein 0.0411 0.1189 0.1189
Onchocerca volvulus 0.0392 0.109 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0534 0.1834 0.179
Echinococcus multilocularis fibropellin Ia 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Toxoplasma gondii EGF family domain-containing protein 0.0212 0.0153 0.01
Brugia malayi hypothetical protein 0.0392 0.109 0.1042
Echinococcus multilocularis C type lectin domian containing protein 0.0392 0.109 0.1042
Echinococcus multilocularis neuroglian 0.0389 0.1075 0.1027
Echinococcus multilocularis neurogenic locus notch protein 4 0.0212 0.0153 0.01
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0728 0.2842 0.2803
Schistosoma mansoni slit 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Echinococcus granulosus cyclin 0.0541 0.1867 0.1824
Echinococcus granulosus protein jagged 1 0.0212 0.0153 0.01
Schistosoma mansoni cell polarity protein 0.0212 0.0153 0.01
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0212 0.0153 0.0957
Onchocerca volvulus 0.0392 0.109 1
Loa Loa (eye worm) hypothetical protein 0.031 0.0662 0.0662
Echinococcus multilocularis cyclin 0.0541 0.1867 0.1824
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Onchocerca volvulus 0.0392 0.109 1
Loa Loa (eye worm) hypothetical protein 0.031 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.049 0.1602 0.1602
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0728 0.2842 0.2803
Plasmodium vivax thioredoxin reductase, putative 0.21 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0728 0.2842 1
Schistosoma mansoni g1/s-specific cyclin C 0.1083 0.4694 0.4666
Onchocerca volvulus 0.0212 0.0153 0.0957
Schistosoma mansoni notch 0.0212 0.0153 0.01
Loa Loa (eye worm) hypothetical protein 0.0212 0.0153 0.0153
Brugia malayi hypothetical protein 0.031 0.0662 0.0612
Echinococcus multilocularis thioredoxin glutathione reductase 0.21 1 1
Brugia malayi Cadherin domain containing protein 0.0212 0.0153 0.01
Onchocerca volvulus 0.0392 0.109 1
Onchocerca volvulus 0.0392 0.109 1
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Schistosoma mansoni septate junction protein 0.0212 0.0153 0.01
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0728 0.2842 0.2803
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0728 0.2842 0.2803
Brugia malayi EGF-like domain containing protein 0.0212 0.0153 0.01
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0728 0.2842 0.2803
Echinococcus multilocularis neurogenic locus notch protein 0.0212 0.0153 0.01
Echinococcus multilocularis neurogenic locus protein delta 0.0212 0.0153 0.01
Loa Loa (eye worm) cyclin domain-containing protein 0.0541 0.1867 0.1867
Onchocerca volvulus 0.0392 0.109 1
Loa Loa (eye worm) notch protein 0.0212 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0392 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.049 0.1602 0.1602

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 195 uM Cytotoxicity against Homo sapiens (human) A549 cells after 72 hr by MTT assay ChEMBL. No reference
MIC (functional) = 8 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 21 days by broth dilution method ChEMBL. No reference
MIC (functional) = 31.25 ug ml-1 Antifungal activity against Saccharomyces cerevisiae after 18 hr by broth microdilution technique ChEMBL. No reference
MIC (functional) = 500 ug ml-1 Antibacterial activity against Escherichia coli after 18 hr by broth microdilution technique ChEMBL. No reference

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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