TDR Targets

Basic information

Technical information

TDR Targets ID: 1268882
Name: 4-bromo-N-[3-[2-(4-ethoxy-3-methoxybenzoyl)hy drazinyl]-3-oxopropyl]benzamide
MW: 464.31 | Formula: C20H22BrN3O5
H donors: 3 H acceptors: 3 LogP: 2.62 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1OC)C(=O)NNC(=O)CCNC(=O)c1ccc(cc1)Br
InChi: 1S/C20H22BrN3O5/c1-3-29-16-9-6-14(12-17(16)28-2)20(27)24-23-18(25)10-11-22-19(26)13-4-7-15(21)8-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChiKey: MVKNNIGQMYVTHF-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

4-bromo-N-[3-[N'-(4-ethoxy-3-methoxy-benzoyl)hydrazino]-3-oxo-propyl]benzamide
4-bromo-N-[3-[N'-[(4-ethoxy-3-methoxyphenyl)-oxomethyl]hydrazino]-3-oxopropyl]benzamide
4-bromo-N-[3-[N'-(4-ethoxy-3-methoxy-benzoyl)hydrazino]-3-keto-propyl]benzamide
4-bromo-N-[3-[2-(4-ethoxy-3-methoxy-phenyl)carbonylhydrazinyl]-3-oxo-propyl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	aldose reductase, putative	0.0171	0.7755	0.5
Toxoplasma gondii	aldose reductase, putative	0.0171	0.7755	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0171	0.7755	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Onchocerca volvulus		0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Loa Loa (eye worm)	oxidoreductase	0.0171	0.7755	1
Giardia lamblia	Aldose reductase	0.0171	0.7755	0.5
Giardia lamblia	Aldose reductase	0.0171	0.7755	0.5
Entamoeba histolytica	aldose reductase, putative	0.0171	0.7755	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0171	0.7755	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Mycobacterium ulcerans	oxidoreductase	0.0171	0.7755	0.5
Schistosoma mansoni	pol-related	0.0171	0.7755	0.7755
Loa Loa (eye worm)	oxidoreductase	0.0171	0.7755	1
Leishmania major	prostaglandin f synthase, putative	0.0171	0.7755	0.5
Entamoeba histolytica	aldose reductase, putative	0.0171	0.7755	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0171	0.7755	0.5
Loa Loa (eye worm)	oxidoreductase	0.0171	0.7755	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0171	0.7755	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0171	0.7755	0.5
Onchocerca volvulus		0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase	0.0171	0.7755	0.7755
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Echinococcus granulosus	aldo keto reductase	0.0171	0.7755	0.7755
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0171	0.7755	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Schistosoma mansoni	aldo-keto reductase	0.0171	0.7755	0.7755
Onchocerca volvulus		0.0171	0.7755	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0171	0.7755	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Echinococcus granulosus	aldo keto reductase	0.0171	0.7755	0.7755
Echinococcus multilocularis	aldo keto reductase	0.0171	0.7755	0.7755
Schistosoma mansoni	aldo-keto reductase	0.0171	0.7755	0.7755
Loa Loa (eye worm)	oxidoreductase	0.0171	0.7755	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0171	0.7755	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Trypanosoma brucei	aldo-keto reductase, putative	0.0171	0.7755	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Echinococcus granulosus	hypothetical protein	0.0171	0.7755	0.7755
Echinococcus granulosus	aldo keto reductase	0.0171	0.7755	0.7755
Trypanosoma cruzi	aldo/keto reductase, putative	0.0171	0.7755	0.5
Echinococcus granulosus	aldehyde reductase	0.0122	0.4438	0.4438
Loa Loa (eye worm)	oxidoreductase	0.0171	0.7755	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Leishmania major	aldo-keto reductase-like protein	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase	0.0171	0.7755	0.7755
Onchocerca volvulus		0.0171	0.7755	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldehyde reductase	0.0122	0.4438	0.4438
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0171	0.7755	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase	0.0171	0.7755	0.7755
Loa Loa (eye worm)	hypothetical protein	0.0171	0.7755	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0171	0.7755	0.5
Onchocerca volvulus		0.0171	0.7755	0.5
Echinococcus multilocularis	geminin	0.0205	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0171	0.7755	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0171	0.7755	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Trichomonas vaginalis	aldo/keto reductase, putative	0.0171	0.7755	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0171	0.7755	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0171	0.7755	0.7755
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0171	0.7755	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Onchocerca volvulus		0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755
Trichomonas vaginalis	aldo-keto reductase, putative	0.0171	0.7755	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0171	0.7755	0.7755

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0046 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 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)	17.7828 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	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

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: CHEMBL1377725

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1268882