TDR Targets

Basic information

Technical information

TDR Targets ID: 1289153
Name: 3-bromo-N-[2-methyl-5-(6-methyl-[1,2,4]triazo lo[5,4-a]phthalazin-3-yl)phenyl]benzamide
MW: 472.337 | Formula: C24H18BrN5O
H donors: 1 H acceptors: 4 LogP: 4.94 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)C(=O)Nc1cc(ccc1C)c1nnc2n1nc(C)c1c2cccc1
InChi: 1S/C24H18BrN5O/c1-14-10-11-16(13-21(14)26-24(31)17-6-5-7-18(25)12-17)22-27-28-23-20-9-4-3-8-19(20)15(2)29-30(22)23/h3-13H,1-2H3,(H,26,31)
InChiKey: ORJKYUKNFFHHJL-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

A3597/0152417
NCGC00101769-01

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.15	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.3427	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0336	0.0869
Loa Loa (eye worm)	hypothetical protein	0.002	0.1052	0.1052
Brugia malayi	MH2 domain containing protein	0.0136	0.8648	0.8648
Brugia malayi	CXXC zinc finger family protein	0.003	0.1681	0.1681
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0336	0.1876
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.15	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.1052	0.6617
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.15	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0248	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0248	0.0546
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0213	0.1191
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.0248	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0248	0.0248
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.0248	0.5
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.0248	0.0546
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0248	0.0546
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0008	0.0248	0.1386
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.1052	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0336	0.1876
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.15	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.1052	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0027	0.15	0.15
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.3869	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0248	0.0248
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0248	0.0248
Schistosoma mansoni	smad	0.0009	0.0336	0.0869
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.15	1
Brugia malayi	MH1 domain containing protein	0.0005	0.0064	0.0064
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.15	1
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0248	0.0248
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.0248	0.0546
Schistosoma mansoni	cpg binding protein	0.003	0.1681	0.4343
Brugia malayi	MH1 domain containing protein	0.0005	0.0064	0.0064
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0248	0.0546
Onchocerca volvulus		0.0027	0.15	0.15
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0336	0.1876
Schistosoma mansoni	acetyl-CoA synthetase	0.0008	0.0248	0.0642
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.15	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.0248	0.0546
Onchocerca volvulus		0.0008	0.0248	0.0248
Mycobacterium ulcerans	hypothetical protein	0.0027	0.15	1
Echinococcus granulosus	cpg binding protein	0.0032	0.1792	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.1052	0.5
Echinococcus multilocularis	Smad4	0.0009	0.0336	0.1876
Echinococcus granulosus	Smad4	0.0009	0.0336	0.1876
Brugia malayi	Smad1	0.0009	0.0336	0.0336
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0332	0.1855
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.0248	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0008	0.0022
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.098	0.6071
Brugia malayi	MH1 domain containing protein	0.0009	0.0336	0.0336
Onchocerca volvulus		0.003	0.1681	0.1681
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.15	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0064	0.0064
Loa Loa (eye worm)	MH2 domain-containing protein	0.0136	0.8648	0.8648
Loa Loa (eye worm)	hypothetical protein	0.0027	0.15	0.15
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.15	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0213	0.1191
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0213	0.1191
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0008	0.0248	0.0248
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0336	0.0869
Loa Loa (eye worm)	hypothetical protein	0.002	0.1052	0.1052
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.098	0.6071
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0248	0.0546
Loa Loa (eye worm)	hypothetical protein	0.002	0.1052	0.1052
Schistosoma mansoni	cpg binding protein	0.0032	0.1792	0.4631
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.1052	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.15	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.15	1
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0248	0.0248
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0248	0.5
Onchocerca volvulus		0.0008	0.0248	0.0248
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0336	0.0869
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.15	1
Loa Loa (eye worm)	oxidoreductase	0.0008	0.0248	0.0248
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0.0248	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.15	0.15
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.15	1
Onchocerca volvulus		0.0008	0.0248	0.0248
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0332	0.1855
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0064	0.0064
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.15	0.15
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0336	0.0336
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.0248	0.0546
Onchocerca volvulus		0.0008	0.0248	0.0248
Echinococcus granulosus	smad	0.0009	0.0336	0.1876
Echinococcus multilocularis	cpg binding protein	0.0032	0.1792	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.1052	0.1052
Brugia malayi	MH2 domain containing protein	0.0009	0.0336	0.0336
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.15	0.15
Echinococcus multilocularis	smad	0.0009	0.0336	0.1876
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0336	0.1876
Loa Loa (eye worm)	hypothetical protein	0.0027	0.15	0.15
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.0248	0.0546
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0248	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0332	0.0332
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0213	0.1191
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0325	0.0325
Schistosoma mansoni	cpg binding protein	0.0032	0.1792	0.4631
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0248	0.0248
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0213	0.0551
Loa Loa (eye worm)	transcription factor SMAD2	0.0136	0.8648	0.8648
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0008	0.0248	0.0248
Brugia malayi	MH2 domain containing protein	0.0009	0.0336	0.0336
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0008	0.0248	0.0248
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0336	0.0336
Brugia malayi	MH1 domain containing protein	0.0009	0.0336	0.0336
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.0248	0.0546
Schistosoma mansoni	Smad4	0.0009	0.0336	0.0869
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.15	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.098	0.6071
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0008	0.0248	0.1386
Loa Loa (eye worm)	hypothetical protein	0.002	0.1052	0.1052
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0336	0.0869
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0248	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.15	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.1681	0.1681
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.15	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0008	0.0248	0.0248
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.15	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.098	0.6071
Loa Loa (eye worm)	Smad1	0.0009	0.0336	0.0336
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0248	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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

ChEMBL: CHEMBL1402591

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1289153