Detailed information for compound 1107943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.23 | Formula: C20H12BrF2N3
  • H donors: 1 H acceptors: 2 LogP: 5.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(Nc1ccc(cc1)Br)nc(n2)c1cccc(c1)F
  • InChi: 1S/C20H12BrF2N3/c21-13-4-7-16(8-5-13)24-20-17-11-15(23)6-9-18(17)25-19(26-20)12-2-1-3-14(22)10-12/h1-11H,(H,24,25,26)
  • InChiKey: TZFJMBPXUZRAGP-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
Schistosoma mansoni nuclear hormone receptor 0.003 0.005 0.0287
Echinococcus multilocularis lamin 0.0052 0.0273 0.0273
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.005 0.0211
Schistosoma mansoni hypothetical protein 0.0172 0.1477 0.8809
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.0547 0.0547
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.0705 0.0705
Schistosoma mansoni transcription factor LCR-F1 0.011 0.0849 0.5059
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0.0002 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0905 0.397
Loa Loa (eye worm) intermediate filament protein 0.0052 0.0273 0.1198
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0376 0.3529 1
Echinococcus granulosus tar DNA binding protein 0.0192 0.1677 0.1677
Loa Loa (eye worm) hypothetical protein 0.0025 0.0002 0.0007
Echinococcus granulosus intermediate filament protein 0.0052 0.0273 0.0273
Entamoeba histolytica hypothetical protein 0.011 0.0849 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.003 0.005 0.005
Onchocerca volvulus Protein ultraspiracle homolog 0.003 0.005 0.038
Schistosoma mansoni hypothetical protein 0.008 0.0547 0.3256
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.005 0.005
Onchocerca volvulus 0.003 0.005 0.038
Echinococcus multilocularis lamin dm0 0.0052 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0086 0.0606 0.2657
Onchocerca volvulus 0.0151 0.1266 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.0705 0.3088
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.005 0.0218
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.005 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.005 0.0211
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.005 0.0211
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.0705 0.0705
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.0705 0.3093
Schistosoma mansoni lamin 0.0052 0.0273 0.1619
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.005 0.0211
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.005 0.0287
Loa Loa (eye worm) hypothetical protein 0.008 0.0547 0.24
Loa Loa (eye worm) acetyltransferase 0.0154 0.1298 0.5695
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.005 0.0287
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0046 0.0211 0.0211
Entamoeba histolytica hypothetical protein 0.011 0.0849 1
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Echinococcus multilocularis tar DNA binding protein 0.0192 0.1677 0.1677
Echinococcus granulosus geminin 0.0179 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.005 0.0287
Echinococcus multilocularis musashi 0.0052 0.0273 0.0273
Schistosoma mansoni hypothetical protein 0.011 0.0849 0.5059
Brugia malayi ecdysteroid receptor 0.003 0.005 0.0211
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.0705 0.0705
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.005 0.0218
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.0547 0.0547
Echinococcus granulosus GPCR family 2 0.008 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0252 0.2279 1
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.005 0.005
Brugia malayi cytoplasmic intermediate filament protein 0.0028 0.0028 0.0116
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.0547 0.24
Plasmodium falciparum ataxin-2 like protein, putative 0.0103 0.0784 0.2218
Loa Loa (eye worm) hypothetical protein 0.0172 0.1477 0.6483
Onchocerca volvulus 0.0052 0.0273 0.2146
Echinococcus granulosus lamin 0.0052 0.0273 0.0273
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.005 0.0211
Schistosoma mansoni intermediate filament proteins 0.0052 0.0273 0.1619
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0252 0.2279 1
Schistosoma mansoni tar DNA-binding protein 0.0192 0.1677 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0705 0.4198
Brugia malayi hypothetical protein 0.011 0.0849 0.3721
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.005 0.005
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.005 0.005
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.005 0.0211
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.005 0.0287
Loa Loa (eye worm) hypothetical protein 0.0052 0.0273 0.1198
Onchocerca volvulus Bile acid receptor homolog 0.003 0.005 0.038
Schistosoma mansoni coup transcription factor 0.003 0.005 0.0287
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.003 0.005 0.005
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0154 0.1298 0.1298
Brugia malayi Intermediate filament tail domain containing protein 0.0052 0.0273 0.1191
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.005 0.005
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.005 0.0211
Loa Loa (eye worm) hypothetical protein 0.0086 0.0606 0.2657
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.003 0.005 0.038
Schistosoma mansoni tar DNA-binding protein 0.0192 0.1677 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.005 0.0218
Schistosoma mansoni hypothetical protein 0.008 0.0547 0.3256
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.011 0.0849 0.0849
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0002 0.0007
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0046 0.0211 0.0211
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0164 0.5
Echinococcus multilocularis FTZ F1 alpha 0.003 0.005 0.005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0252 0.2279 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.005 0.005
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0052 0.0273 0.1198
Brugia malayi steroid hormone receptor 0.003 0.005 0.0211
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0252 0.2279 1
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.005 0.0287
Schistosoma mansoni retinoic acid receptor RXR 0.003 0.005 0.0287
Brugia malayi hypothetical protein 0.0151 0.1266 0.5551
Brugia malayi hypothetical protein 0.0067 0.0416 0.1819
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.0547 0.0547
Brugia malayi intermediate filament protein 0.0052 0.0273 0.1191
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0.0002 0.0002
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.005 0.0287
Echinococcus granulosus FTZ F1 alpha 0.003 0.005 0.005
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0202 0.0202
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.005 0.005
Schistosoma mansoni tar DNA-binding protein 0.0192 0.1677 1
Schistosoma mansoni thyroid hormone receptor 0.003 0.005 0.0287
Entamoeba histolytica hypothetical protein 0.011 0.0849 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.005 0.0218
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.005 0.0287
Loa Loa (eye worm) retinol dehydrogenase 12 0.0025 0.0002 0.0007
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Schistosoma mansoni hypothetical protein 0.008 0.0547 0.3256
Schistosoma mansoni hypothetical protein 0.0179 0.1548 0.9229
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0376 0.3529 1
Brugia malayi Steroid receptor seven-up type 2 0.003 0.005 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.005 0.0218
Brugia malayi RNA recognition motif domain containing protein 0.0192 0.1677 0.7356
Schistosoma mansoni hypothetical protein 0.008 0.0547 0.3256
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.005 0.0211
Loa Loa (eye worm) TAR-binding protein 0.0192 0.1677 0.7358
Entamoeba histolytica hypothetical protein 0.011 0.0849 1
Brugia malayi hypothetical protein 0.0086 0.0606 0.2652
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.005 0.0211
Echinococcus multilocularis geminin 0.0179 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.0547 0.0547
Brugia malayi nuclear receptor NHR-88 0.003 0.005 0.0211
Trypanosoma cruzi PAB1-binding protein , putative 0.0103 0.0784 1
Onchocerca volvulus 0.0149 0.1246 0.9848
Trichomonas vaginalis hypothetical protein 0.0376 0.3529 1
Brugia malayi acetyltransferase, GNAT family protein 0.0154 0.1298 0.5692
Brugia malayi TAR-binding protein 0.0192 0.1677 0.7356
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.0547 0.2395
Echinococcus multilocularis GPCR, family 2 0.008 0.0547 0.0547
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0154 0.1298 0.7737
Loa Loa (eye worm) hypothetical protein 0.0149 0.1246 0.5469
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0376 0.3529 1
Echinococcus granulosus lamin dm0 0.0052 0.0273 0.0273
Leishmania major hypothetical protein, conserved 0.0103 0.0784 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.005 0.0287
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0376 0.3529 1
Onchocerca volvulus 0.0052 0.0273 0.2146
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.005 0.0211
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0202 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.005 0.0218
Schistosoma mansoni tar DNA-binding protein 0.0192 0.1677 1
Toxoplasma gondii LsmAD domain-containing protein 0.0103 0.0784 0.2218
Loa Loa (eye worm) steroid hormone receptor 0.003 0.005 0.0218
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0376 0.3529 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0376 0.3529 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0376 0.3529 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.005 0.005
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0202 0.0568
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0164 0.1914
Loa Loa (eye worm) hypothetical protein 0.0052 0.0263 0.1155
Brugia malayi latrophilin 2 splice variant baaae 0.0172 0.1477 0.648
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0164 0.046
Brugia malayi nuclear hormone receptor 0.003 0.005 0.0211
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0705 0.4198
Schistosoma mansoni eyes absent homolog 0.0086 0.0606 0.3605
Loa Loa (eye worm) oxidoreductase 0.0025 0.0002 0.0007
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.005 0.0211
Schistosoma mansoni cellular tumor antigen P53 0.0149 0.1246 0.7431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0705 0.4198
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0028 0.0028 0.0123
Schistosoma mansoni thyroid hormone receptor 0.003 0.005 0.0287
Schistosoma mansoni lamin 0.0052 0.0273 0.1619
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0202 0.0568
Brugia malayi Latrophilin receptor protein 2 0.008 0.0547 0.2395
Schistosoma mansoni hypothetical protein 0.0046 0.0211 0.1251
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.005 0.0218
Schistosoma mansoni hypothetical protein 0.0179 0.1548 0.9229
Echinococcus multilocularis thyroid hormone receptor alpha 0.003 0.005 0.005
Echinococcus multilocularis tumor protein p63 0.102 1 1
Brugia malayi hypothetical protein 0.0103 0.0784 0.3435
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.005 0.005
Brugia malayi RNA binding protein 0.0192 0.1677 0.7356
Loa Loa (eye worm) RNA binding protein 0.0192 0.1677 0.7358
Echinococcus granulosus histone acetyltransferase KAT2B 0.015 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0151 0.1266 0.5554
Plasmodium vivax ataxin-2 like protein, putative 0.0103 0.0784 0.2218
Plasmodium falciparum ataxin-2 like protein, putative 0.0103 0.0784 0.2218
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0905 0.397
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.005 0.005
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0192 0.1677 0.7358
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.005 0.0211
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.0705 0.0705
Brugia malayi MH2 domain containing protein 0.0115 0.0905 0.3966
Schistosoma mansoni tar DNA-binding protein 0.0192 0.1677 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0784 0.344
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.005 0.0211
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.011 0.0849 0.0849
Trypanosoma brucei PAB1-binding protein , putative 0.0103 0.0784 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0103 0.0784 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0376 0.3529 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.005 0.0211
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.003 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.003 0.005 0.0218
Echinococcus granulosus retinoic acid receptor rxr beta a 0.003 0.005 0.005
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.003 0.005 0.005

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 21514013
IC50 (functional) > 50 uM Cytotoxicity against human U937 cells after 48 hrs by MTT assay ChEMBL. 21514013
IC50 (functional) > 50 uM Cytotoxicity against human COLO205 cells after 48 hrs by MTT assay ChEMBL. 21514013
IC50 (functional) > 50 uM Cytotoxicity against human U2OS cells after 48 hrs by MTT assay ChEMBL. 21514013
IC50 (functional) > 50 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 21514013
IC50 (functional) > 50 uM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 21514013

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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