TDR Targets

Basic information

Technical information

TDR Targets ID: 1346983
Name: (7S)-8-(3,5-dinitrobenzoyl)-3-[3-(hexanoylami no)phenyl]-1-oxa-2,8-diazaspiro[4.4]non-2-ene -7-carboxamide
MW: 552.536 | Formula: C26H28N6O8
H donors: 2 H acceptors: 7 LogP: 2.68 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCC(=O)Nc1cccc(c1)C1=NOC2(C1)C[C@H](N(C2)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChi: 1S/C26H28N6O8/c1-2-3-4-8-23(33)28-18-7-5-6-16(9-18)21-13-26(40-29-21)14-22(24(27)34)30(15-26)25(35)17-10-19(31(36)37)12-20(11-17)32(38)39/h5-7,9-12,22H,2-4,8,13-15H2,1H3,(H2,27,34)(H,28,33)/t22-,26?/m0/s1
InChiKey: ITIZQYQQRIOPHT-CHQVSRGASA-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

(7S)-8-[(3,5-dinitrophenyl)-oxomethyl]-3-[3-(1-oxohexylamino)phenyl]-1-oxa-2,8-diazaspiro[4.4]non-2-ene-7-carboxamide
(7S)-3-[3-(caproylamino)phenyl]-8-(3,5-dinitrobenzoyl)-1-oxa-2,8-diazaspiro[4.4]non-2-ene-7-carboxamide
(7S)-8-(3,5-dinitrophenyl)carbonyl-3-[3-(hexanoylamino)phenyl]-1-oxa-2,8-diazaspiro[4.4]non-2-ene-7-carboxamide
MLS000561985
SMR000390672

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	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)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	geminin	0.0205	0.6743	0.7241
Schistosoma mansoni	sodium/chloride dependent transporter	0.0269	0.9312	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6743	0.7241
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0269	0.9312	1
Onchocerca volvulus		0.0269	0.9312	0.9312
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Echinococcus multilocularis	serotonin transporter	0.0269	0.9312	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.5774	0.62
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0046	0.0384	0.0412
Onchocerca volvulus		0.0046	0.0384	0.0384
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Schistosoma mansoni	hypothetical protein	0.0205	0.6743	0.7241
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0269	0.9312	1
Plasmodium falciparum	amino acid transporter, putative	0.0046	0.0384	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0046	0.0384	0.0412
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0046	0.0384	0.0412
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Loa Loa (eye worm)	hypothetical protein	0.018	0.5774	0.62
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	0.0412
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	0.5
Echinococcus granulosus	muscleblind protein	0.018	0.5774	0.62
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	0.0412
Loa Loa (eye worm)	serotonin transporter b	0.0269	0.9312	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.0046	0.0384	0.0412
Schistosoma mansoni	sodium/chloride dependent transporter	0.0046	0.0384	0.0412
Brugia malayi	hypothetical protein	0.0046	0.0384	0.0412
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	0.0412
Toxoplasma gondii	hypothetical protein	0.0046	0.0384	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.8611	0.9247
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8611	0.9247
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Echinococcus granulosus	geminin	0.0205	0.6743	0.7241
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0046	0.0384	0.0412
Toxoplasma gondii	hypothetical protein	0.0046	0.0384	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0269	0.9312	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0269	0.9312	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0046	0.0384	0.0412
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0046	0.0384	0.0412
Plasmodium vivax	hypothetical protein, conserved	0.0046	0.0384	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	0.0412
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	1
Onchocerca volvulus		0.0046	0.0384	0.0384
Onchocerca volvulus		0.0046	0.0384	0.0384
Plasmodium vivax	amine transporter, putative	0.0046	0.0384	1
Echinococcus multilocularis	muscleblind protein	0.018	0.5774	0.62
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0046	0.0384	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0269	0.9312	1
Loa Loa (eye worm)	hypothetical protein	0.0269	0.9312	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0046	0.0384	0.0412
Echinococcus granulosus	sodium and chloride dependent glycine	0.0046	0.0384	0.0412
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0046	0.0384	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0269	0.9312	1
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0046	0.0384	0.0412
Plasmodium falciparum	transporter, putative	0.0046	0.0384	0.5
Echinococcus multilocularis	muscleblind protein 1	0.018	0.5774	0.62
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Echinococcus granulosus	serotonin transporter	0.0269	0.9312	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0046	0.0384	0.0412
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0046	0.0384	0.0412
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0046	0.0384	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Brugia malayi	Muscleblind-like protein	0.018	0.5774	0.62
Loa Loa (eye worm)	hypothetical protein	0.0269	0.9312	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0046	0.0384	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.0412
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0046	0.0384	0.0412

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1636 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (binding)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.5113 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)	18.526 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1441461

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1346983