Detailed information for compound 435163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.454 | Formula: C28H27BrF2N6O
  • H donors: 1 H acceptors: 3 LogP: 4.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)/C=N/c1ccc(cc1)N1CCN(CC1)CC(c1ccc(cc1F)F)(Cn1ncnc1)O
  • InChi: 1S/C28H27BrF2N6O/c29-22-3-1-21(2-4-22)16-33-24-6-8-25(9-7-24)36-13-11-35(12-14-36)17-28(38,18-37-20-32-19-34-37)26-10-5-23(30)15-27(26)31/h1-10,15-16,19-20,38H,11-14,17-18H2/b33-16+
  • InChiKey: DCPRHRQPOYXLOS-MHDJOFBISA-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
Schistosoma mansoni coup transcription factor 0.001 0.0124 0.0124
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0124 0.0124
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0021 0.039 0.0919
Toxoplasma gondii exonuclease III APE 0.0022 0.0407 0.2808
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0124 0.0521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.208 0.208
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0124 0.0124
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0013 0.0056
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0124 0.0124
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0124 0.0124
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0148 0.3413 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0124 0.0521
Brugia malayi nuclear hormone receptor 0.001 0.0124 0.0521
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0407 0.097
Mycobacterium ulcerans hypothetical protein 0.0148 0.3413 1
Mycobacterium tuberculosis Probable aminotransferase 0.0148 0.3413 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0407 1
Echinococcus multilocularis ornithine aminotransferase 0.0021 0.039 0.039
Schistosoma mansoni hypothetical protein 0.0033 0.0676 0.0676
Schistosoma mansoni cpg binding protein 0.0032 0.064 0.064
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0124 0.0521
Echinococcus granulosus Aminotransferase class III 0.0021 0.039 0.039
Brugia malayi Cytochrome P450 family protein 0.0008 0.0084 0.0355
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0407 1
Echinococcus multilocularis dnaJ subfamily B 0.0424 1 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0021 0.039 0.0919
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0021 0.039 0.0919
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0124 0.0124
Brugia malayi Cytochrome P450 family protein 0.0008 0.0084 0.0355
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0124 0.0521
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0109 0.0109
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0109 0.0109
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0124 0.0124
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0013 0.0013
Loa Loa (eye worm) CYP4Cod1 0.0008 0.0084 0.0355
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0124 0.0521
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0148 0.3413 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0124 0.0521
Echinococcus multilocularis GPCR, family 2 0.0033 0.0676 0.0676
Schistosoma mansoni hypothetical protein 0.0071 0.159 0.159
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.208 0.8754
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0021 0.039 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0407 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0676 0.0676
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0013 0.0013
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0124 0.0124
Echinococcus multilocularis Aminotransferase class III 0.0021 0.039 0.039
Echinococcus multilocularis 0.0008 0.0084 0.0084
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0109 0.0459
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0676 0.2846
Schistosoma mansoni hypothetical protein 0.0033 0.0676 0.0676
Echinococcus granulosus cpg binding protein 0.0032 0.064 0.064
Onchocerca volvulus 0.001 0.0124 0.2064
Schistosoma mansoni thyroid hormone receptor 0.001 0.0124 0.0124
Brugia malayi Cytochrome P450 family protein 0.0052 0.1135 0.4776
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.2376 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0124 0.2064
Brugia malayi cytochrome P450 0.0008 0.0084 0.0355
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.208 0.208
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.2376 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0407 0.1714
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0407 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0013 0.0056
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.1395 0.1395
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0124 0.0124
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0124 0.0124
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0124 0.0521
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0124 0.0124
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0124 0.0124
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0124 0.0521
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0021 0.039 0.0919
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0066 0.0066
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0124 0.0124
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0021 0.039 0.0919
Echinococcus multilocularis cpg binding protein 0.0032 0.064 0.064
Schistosoma mansoni hypothetical protein 0.0033 0.0676 0.0676
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0021 0.039 0.0919
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0013 0.0056
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0124 0.0124
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.1135 0.4776
Loa Loa (eye worm) hypothetical protein 0.0033 0.0676 0.2846
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0599 0.2522
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0124 0.0124
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0066 0.0066
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0407 0.1714
Brugia malayi nuclear receptor RXR 0.0005 0.0013 0.0056
Echinococcus multilocularis ornithine aminotransferase 0.0021 0.039 0.039
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0407 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0124 0.0521
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0021 0.039 0.0919
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0407 0.0407
Schistosoma mansoni hypothetical protein 0.0424 1 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0013 0.0056
Loa Loa (eye worm) hypothetical protein 0.0005 0.0013 0.0056
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0124 0.0124
Brugia malayi steroid hormone receptor 0.001 0.0124 0.0521
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0148 0.3413 1
Onchocerca volvulus 0.003 0.0599 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0124 0.0124
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0124 0.0124
Schistosoma mansoni cpg binding protein 0.0032 0.064 0.064
Schistosoma mansoni nuclear hormone receptor 0.001 0.0124 0.0124
Schistosoma mansoni hypothetical protein 0.0008 0.0084 0.0084
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0021 0.039 0.0919
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.159 0.6689
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0124 0.0124
Schistosoma mansoni ap endonuclease 0.0022 0.0407 0.0407
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0106 0.0447
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0407 0.097
Brugia malayi Cytochrome P450 family protein 0.0008 0.0084 0.0355
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0407 0.0407
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0124 0.0124
Echinococcus granulosus GPCR family 2 0.0033 0.0676 0.0676
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0013 0.0056
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.208 0.8754
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0407 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0124 0.2064
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0124 0.0124
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0124 0.0124
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.1234 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0013 0.0013
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0407 0.5
Schistosoma mansoni cytochrome P450 0.0008 0.0084 0.0084
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0407 0.1062
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.208 0.208
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0124 0.0521
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0148 0.3413 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0104 0.2376 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0066 0.0066
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0124 0.0521
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0021 0.039 0.039
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0021 0.039 0.1643
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0407 1
Schistosoma mansoni hypothetical protein 0.0033 0.0676 0.0676
Echinococcus granulosus ornithine aminotransferase 0.0021 0.039 0.039
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0676 0.2846
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0124 0.0521
Loa Loa (eye worm) cytochrome P450 0.0008 0.0084 0.0355
Loa Loa (eye worm) hypothetical protein 0.0005 0.0013 0.0056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.208 0.208
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0124 0.0521
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0124 0.0521
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0124 0.0521
Echinococcus granulosus cytochrome P450 2K1 0.0008 0.0084 0.0084
Brugia malayi ecdysteroid receptor 0.001 0.0124 0.0521
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0124 0.0124
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0124 0.0521
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Brugia malayi hypothetical protein 0.0005 0.0013 0.0056
Loa Loa (eye worm) hypothetical protein 0.0005 0.0013 0.0056
Brugia malayi CXXC zinc finger family protein 0.003 0.0599 0.2522
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0066 0.0066
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0407 0.1062
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0124 0.2064
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0676 0.2846
Echinococcus granulosus FTZ F1 alpha 0.001 0.0124 0.0124
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0021 0.039 0.0919
Brugia malayi hypothetical protein 0.0005 0.0013 0.0056
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0124 0.0521
Loa Loa (eye worm) cytochrome P450 family protein 0.0008 0.0084 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0124 0.0521
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.2376 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0124 0.0521
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0021 0.039 0.0919
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0124 0.0521
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0124 0.0521
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Loa Loa (eye worm) cytochrome P450 family protein 0.0008 0.0084 0.0355
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0013 0.0013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.208 0.208
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0124 0.0124
Mycobacterium ulcerans L-lysine aminotransferase 0.0021 0.039 0.0919
Loa Loa (eye worm) hypothetical protein 0.0071 0.159 0.6689
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0407 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0021 0.039 0.0919
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0124 0.0521
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0676 0.0676
Loa Loa (eye worm) hypothetical protein 0.001 0.0124 0.0521
Brugia malayi nuclear receptor NHR-88 0.001 0.0124 0.0521
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0124 0.0521
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0021 0.039 0.2661
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.208 0.208
Schistosoma mansoni cpg binding protein 0.003 0.0599 0.0599
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0124 0.0124
Schistosoma mansoni ap endonuclease 0.0022 0.0407 0.0407
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0124 0.0521
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0124 0.0124
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0676 0.0676
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.208 0.208
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0407 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0021 0.039 0.0919
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0676 0.0676

Activities

Activity type Activity value Assay description Source Reference
MIC80 (functional) = 2 ug ml-1 Antifungal activity against Candida parapsilosis ATCC22019 by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) = 8 ug ml-1 Antifungal activity against Candida krusei ATCC6258 by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) = 32 ug ml-1 Antifungal activity against Cryptococcus neoformans after 72 hrs by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) = 32 ug ml-1 Antifungal activity against Cryptococcus neoformans after 72 hrs by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) = 64 ug ml-1 Antifungal activity against Candida albicans after 24 hrs by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) > 64 ug ml-1 Antifungal activity against Candida tropicalis by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) > 64 ug ml-1 Antifungal activity against Torulopsis glabrata by microbroth dilution method ChEMBL. 17184885
MIC80 (functional) = 64 ug ml-1 Antifungal activity against Candida albicans after 24 hrs by microbroth dilution method ChEMBL. 17184885

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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