TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.596 | Formula: C25H32N2O7S
H donors: 1 H acceptors: 4 LogP: 3.39 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1cc(CCNC(=O)COC(=O)c2cccc(c2)S(=O)(=O)N2CCCC2)ccc1OCC
InChi: 1S/C25H32N2O7S/c1-3-32-22-11-10-19(16-23(22)33-4-2)12-13-26-24(28)18-34-25(29)20-8-7-9-21(17-20)35(30,31)27-14-5-6-15-27/h7-11,16-17H,3-6,12-15,18H2,1-2H3,(H,26,28)
InChiKey: MOWKNVCROIQODW-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0205	0.0255
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0205	0.0255
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0236	0.8026	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.2944	0.3668
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.0205	0.0255
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0236	0.8026	1
Echinococcus granulosus	smad	0.0016	0.0205	0.0255
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2356	0.2936
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.0205	0.0255
Giardia lamblia	Kinase, PLK	0.0093	0.2944	0.5
Schistosoma mansoni	P2X receptor subunit	0.0079	0.2462	0.3068
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.0205	0.0255
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2356	0.2936
Brugia malayi	Smad1	0.0016	0.0205	0.0255
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1275	0.4332
Schistosoma mansoni	P2X receptor subunit	0.0079	0.2462	0.3068
Echinococcus granulosus	geminin	0.0205	0.6907	0.8606
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.0205	0.0255
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.2944	0.3668
Echinococcus multilocularis	p2X purinoceptor 4	0.0079	0.2462	0.3068
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0236	0.8026	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.2944	0.5
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0292	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2356	0.2936
Schistosoma mansoni	P2X receptor subunit	0.0079	0.2462	0.3068
Schistosoma mansoni	Smad4	0.0016	0.0205	0.0255
Schistosoma mansoni	hypothetical protein	0.0205	0.6907	0.8606
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.2944	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2356	0.2936
Brugia malayi	MH2 domain containing protein	0.0016	0.0205	0.0255
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.0205	0.0255
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0236	0.8026	1
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0205	0.0255
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0236	0.8026	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1275	0.4332
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2356	0.2936
Echinococcus multilocularis	p2X purinoceptor 4	0.0079	0.2462	0.3068
Schistosoma mansoni	kinase	0.0047	0.1319	0.1643
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2356	0.2936
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.2944	0.3668
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0236	0.8026	1
Brugia malayi	RNA binding protein	0.0076	0.2356	0.2936
Brugia malayi	MH2 domain containing protein	0.0234	0.7933	0.9884
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2356	0.2936
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Loa Loa (eye worm)	Smad1	0.0016	0.0205	0.0255
Echinococcus multilocularis	smad	0.0016	0.0205	0.0255
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2356	0.2936
Echinococcus granulosus	p2X purinoceptor 4	0.0079	0.2462	0.3068
Trypanosoma brucei	polo-like protein kinase	0.0093	0.2944	0.5
Schistosoma mansoni	smad	0.0016	0.0205	0.0255
Echinococcus multilocularis	geminin	0.0205	0.6907	0.8606
Echinococcus granulosus	p2X purinoceptor 4	0.0079	0.2462	0.3068
Brugia malayi	MH2 domain containing protein	0.0016	0.0205	0.0255
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0236	0.8026	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6907	0.8606
Brugia malayi	MH1 domain containing protein	0.0016	0.0205	0.0255
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.0205	0.0255
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0292	1	0.5
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.2944	0.3668
Schistosoma mansoni	P2X receptor subunit	0.0079	0.2462	0.3068
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2356	0.2936
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.2944	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2944	1
Brugia malayi	MH1 domain containing protein	0.0016	0.0205	0.0255
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.0205	0.0255
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2356	0.2936
Echinococcus granulosus	Smad4	0.0016	0.0205	0.0255
Echinococcus multilocularis	p2X purinoceptor 4	0.0079	0.2462	0.3068
Treponema pallidum	hypothetical protein	0.0292	1	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.2944	0.3668
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0093	0.2944	1
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0292	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2356	0.2936
Brugia malayi	TAR-binding protein	0.0076	0.2356	0.2936
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0236	0.8026	1
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0292	1	0.5
Echinococcus multilocularis	Smad4	0.0016	0.0205	0.0255
Echinococcus granulosus	p2X purinoceptor 4	0.0079	0.2462	0.3068
Loa Loa (eye worm)	transcription factor SMAD2	0.0234	0.7933	0.9884
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0236	0.8026	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.2944	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0234	0.7933	0.9884

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8199 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)	3.5481 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 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

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: CHEMBL1557467

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 1424410