TDR Targets

Basic information

Technical information

TDR Targets ID: 1297361
Name: 2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxo propyl]benzamide
MW: 350.21 | Formula: C15H16BrN3O2
H donors: 1 H acceptors: 3 LogP: 2.51 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(n(n1)C(=O)CCNC(=O)c1ccccc1Br)C
InChi: 1S/C15H16BrN3O2/c1-10-9-11(2)19(18-10)14(20)7-8-17-15(21)12-5-3-4-6-13(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21)
InChiKey: DJCQAUXRJPJHKP-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

2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-oxo-propyl]benzamide
2-bromo-N-[3-(3,5-dimethyl-1-pyrazolyl)-3-oxopropyl]benzamide
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-3-keto-propyl]benzamide
EU-0014929
2-bromo-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]benzamide
MLS000090260
SMR000024870

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	hydroxyprostaglandin dehydrogenase 15-(NAD)	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxyprostaglandin dehydrogenase 15-(NAD)	266 aa	216 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2543	0.4275
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5774	0.5774
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0522	0.0904
Trypanosoma cruzi	trypanothione reductase, putative	0.0038	0.2299	1
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.2299	0.3842
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0031	0.1625	0.2814
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.4284	0.742
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0053	0.3587	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.7701	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0522	0.0904
Schistosoma mansoni	zinc finger protein	0.0017	0.033	0.033
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0098	0.7701	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5774	0.5774
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0031	0.1625	0.2814
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.4284	0.736
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0053	0.3587	0.4657
Mycobacterium tuberculosis	Probable dehydrogenase	0.0088	0.6806	0.8837
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0053	0.3587	1
Plasmodium vivax	glutathione reductase, putative	0.0038	0.2299	1
Echinococcus multilocularis	zinc finger protein	0.0017	0.033	0.0572
Brugia malayi	intermediate filament protein	0.0023	0.0915	0.1585
Echinococcus granulosus	lamin dm0	0.0023	0.0915	0.1585
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.2299	0.3982
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0053	0.3587	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0522	0.0522
Echinococcus granulosus	fetal alzheimer antigen falz	0.002	0.0565	0.0979
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0131	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0522	0.0694
Echinococcus granulosus	lamin	0.0023	0.0915	0.1585
Schistosoma mansoni	hypothetical protein	0.0041	0.2543	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0037	0.2156	0.359
Echinococcus multilocularis	lamin dm0	0.0023	0.0915	0.1585
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.4284	0.742
Schistosoma mansoni	lamin	0.0023	0.0915	0.0915
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0088	0.6806	0.8837
Entamoeba histolytica	hypothetical protein	0.0031	0.1628	0.5
Entamoeba histolytica	hypothetical protein	0.0031	0.1628	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.002	0.0565	0.0565
Echinococcus granulosus	GPCR family 2	0.0019	0.0522	0.0904
Echinococcus multilocularis	musashi	0.0023	0.0915	0.1585
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0015	0.0131	0.0226
Schistosoma mansoni	bromodomain containing protein	0.0055	0.3789	0.3789
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5774	0.5774
Echinococcus multilocularis	lamin	0.0023	0.0915	0.1585
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0088	0.6806	0.8837
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0015	0.0131	0.0131
Schistosoma mansoni	lamin	0.0023	0.0915	0.0915
Brugia malayi	glutathione reductase	0.0038	0.2299	0.3982
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0522	0.0904
Schistosoma mansoni	aldehyde dehydrogenase	0.0053	0.3587	0.3587
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.5774	1
Schistosoma mansoni	intermediate filament proteins	0.0023	0.0915	0.0915
Brugia malayi	Bromodomain containing protein	0.0065	0.4717	0.817
Brugia malayi	PHD-finger family protein	0.0022	0.0753	0.1303
Plasmodium vivax	thioredoxin reductase, putative	0.0038	0.2299	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0522	0.0904
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0053	0.3587	1
Onchocerca volvulus		0.0023	0.0915	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0522	0.0904
Brugia malayi	RNA binding protein	0.0076	0.5774	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0522	0.0522
Brugia malayi	hypothetical protein	0.0031	0.1628	0.282
Brugia malayi	Intermediate filament tail domain containing protein	0.0023	0.0915	0.1585
Entamoeba histolytica	hypothetical protein	0.0031	0.1628	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0088	0.6806	0.8837
Schistosoma mansoni	hypothetical protein	0.0031	0.1628	0.1628
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0053	0.3587	0.6212
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0131	0.0131
Brugia malayi	Thioredoxin reductase	0.0038	0.2299	0.3982
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.5774	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.002	0.0565	0.0979
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5774	0.5774
Loa Loa (eye worm)	RNA binding protein	0.0076	0.5774	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0015	0.0131	0.0131
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.5774	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0098	0.7701	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.4378	0.7527
Plasmodium falciparum	glutathione reductase	0.0038	0.2299	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1818	0.299
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.2299	0.3982
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0052	0.3506	0.6073
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0088	0.6806	0.8837
Echinococcus granulosus	intermediate filament protein	0.0023	0.0915	0.1585
Trypanosoma brucei	trypanothione reductase	0.0038	0.2299	1
Brugia malayi	TAR-binding protein	0.0076	0.5774	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0015	0.0131	0.0226
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0015	0.0131	0.0226
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0031	0.1628	0.282
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0522	0.0904
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2543	0.4404
Schistosoma mansoni	hypothetical protein	0.0018	0.0414	0.0414
Loa Loa (eye worm)	hypothetical protein	0.006	0.4284	0.736
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.5774	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0052	0.3506	0.6073
Schistosoma mansoni	transcription factor LCR-F1	0.0031	0.1628	0.1628
Toxoplasma gondii	thioredoxin reductase	0.0038	0.2299	0.6409
Brugia malayi	Bromodomain containing protein	0.0033	0.1812	0.3139
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0522	0.0904
Toxoplasma gondii	aldehyde dehydrogenase	0.0053	0.3587	1
Echinococcus granulosus	zinc finger protein	0.0017	0.033	0.0572
Schistosoma mansoni	aldehyde dehydrogenase	0.0053	0.3587	0.3587
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2005	0.3322
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0015	0.0131	0.0226
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0522	0.0694
Mycobacterium tuberculosis	Probable reductase	0.0088	0.6806	0.8837
Leishmania major	trypanothione reductase	0.0038	0.2299	0.6409
Loa Loa (eye worm)	bromodomain containing protein	0.0015	0.0179	0.0086
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0098	0.7701	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.5774	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0038	0.2299	0.2985
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0023	0.0915	0.1391
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0915	0.1391
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0053	0.3587	0.6212
Schistosoma mansoni	hypothetical protein	0.0019	0.0522	0.0522
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0031	0.1628	0.282
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5774	0.5774
Onchocerca volvulus		0.0023	0.0915	0.5
Loa Loa (eye worm)	glutathione reductase	0.0038	0.2299	0.3842
Plasmodium falciparum	thioredoxin reductase	0.0038	0.2299	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0522	0.0522
Loa Loa (eye worm)	PHD-finger family protein	0.0018	0.0414	0.0502
Loa Loa (eye worm)	intermediate filament protein	0.0023	0.0915	0.1391
Entamoeba histolytica	hypothetical protein	0.0031	0.1628	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0876	0.1321

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.4467 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.8526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	3.2944 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1413746

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1297361