TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 320.364 | Formula: C15H16N2O4S
H donors: 1 H acceptors: 5 LogP: 1.36 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2
InChi: 1S/C15H16N2O4S/c18-15(19)12-6-3-9-17(10-12)22(20,21)13-7-1-4-11-5-2-8-16-14(11)13/h1-2,4-5,7-8,12H,3,6,9-10H2,(H,18,19)/t12-/m1/s1
InChiKey: JPKWLUMWMBWVLL-GFCCVEGCSA-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Onchocerca volvulus	Lysosome membrane protein 2 homolog	0.0954	1	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0135	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0135	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0638	0.0638
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0086	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0135	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0135	0.0135
Schistosoma mansoni	jumonji domain containing protein	0.0081	0.0539	0.0539
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.0132	0.0132
Echinococcus granulosus	CD36 class B scavenger receptor	0.0954	1	1
Loa Loa (eye worm)	hypothetical protein	0.0954	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.0359	0.0359
Loa Loa (eye worm)	acetyltransferase	0.0145	0.1232	0.1232
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0071	0.0071
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0164	0.0164
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0125	0.9269
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0164	0.0164
Brugia malayi	acetyltransferase, GNAT family protein	0.0145	0.1232	0.1232
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0135	0.0135
Brugia malayi	mbt repeat family protein	0.0046	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0135	0.0135
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.0638	0.0638
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0135	0.5
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0954	1	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0038	0.0071	0.0071
Schistosoma mansoni	cd36 antigen	0.036	0.3567	0.3567
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0086	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0135	0.0135
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.0071	0.0071
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0135	0.0135
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0135	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0241	0.0241
Trichomonas vaginalis	esterase, putative	0.0043	0.0135	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0125	0.0125
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0135	1
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0954	1	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0233	0.0233
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0233	0.0233
Echinococcus granulosus	CD36 class B scavenger receptor	0.0954	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0135	0.0135
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0638	0.0638
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.0638	0.0638
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0145	0.1232	0.1232
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.1635	0.1635
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0954	1	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0954	1	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0135	0.0135
Echinococcus multilocularis	geminin	0.0205	0.1881	0.1881
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0135	1
Schistosoma mansoni	CD36-like class B scavenger receptor	0.0954	1	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0125	0.9269
Onchocerca volvulus		0.0043	0.0135	0.0135
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0071	0.0071
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0135	0.0135
Brugia malayi	beta-lactamase family protein	0.0043	0.0135	0.0135
Schistosoma mansoni	hypothetical protein	0.0205	0.1881	0.1881
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.0164	0.0164
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0135	0.5
Leishmania major	hypothetical protein, conserved	0.0043	0.0135	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0135	0.0135
Brugia malayi	jmjC domain containing protein	0.0038	0.0071	0.0071
Onchocerca volvulus		0.0046	0.0164	0.0164
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0135	0.0135
Loa Loa (eye worm)	MBCTL1	0.0053	0.0233	0.0233
Echinococcus granulosus	geminin	0.0205	0.1881	0.1881
Echinococcus granulosus	CD36 class B scavenger receptor	0.0954	1	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0233	0.0233
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0638	0.0638
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0135	0.0135
Brugia malayi	hypothetical protein	0.036	0.3567	0.3567
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.1635	0.1635
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.0132	0.0132
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0135	0.0135
Echinococcus multilocularis	peregrin	0.0035	0.0038	0.0038
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0125	0.9269
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0071	0.0071
Schistosoma mansoni	scavenger receptor class B type-2 (sr-B2)	0.0954	1	1
Echinococcus granulosus	peregrin	0.0035	0.0038	0.0038
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0638	0.0638
Echinococcus granulosus	CD36 class B scavenger receptor	0.0954	1	1
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0954	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0638	0.0638
Echinococcus multilocularis	lysosome membrane protein 2	0.0954	1	1
Brugia malayi	jmjC domain containing protein	0.0102	0.0766	0.0766
Schistosoma mansoni	CD36-like class B scavenger receptor	0.0954	1	1
Onchocerca volvulus		0.0043	0.0135	0.0135
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0141	0.1188	0.1188
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2674	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0135	0.0135
Echinococcus granulosus	CD36 class B scavenger receptor	0.0954	1	1
Brugia malayi	Bromodomain containing protein	0.0035	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0233	0.0233
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.036	0.3567	0.3567
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0164	0.0164
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0135	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.036	0.3567	0.3567
Brugia malayi	hypothetical protein	0.036	0.3567	0.3567
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0164	0.0164
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0164	0.0164
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0102	0.0766	0.0766
Brugia malayi	mbt repeat family protein	0.0046	0.0164	0.0164
Schistosoma mansoni	hypothetical protein	0.0281	0.2705	0.2705
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.036	0.3567	0.3567
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0164	0.0164
Brugia malayi	beta-lactamase	0.0043	0.0135	0.0135
Toxoplasma gondii	ABC1 family protein	0.0043	0.0135	1
Echinococcus granulosus	lysosome membrane protein 2	0.0954	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0135	0.0135
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0102	0.0766	0.0766
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0086	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0164	0.0164
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0135	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0864	0.9029	0.9029
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0145	0.1232	0.1232
Onchocerca volvulus		0.0043	0.0135	0.0135
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0135	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0638	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0954	1	1
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0954	1	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0233	0.0233
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0135	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0638	0.0638
Mycobacterium ulcerans	lipase LipD	0.0043	0.0135	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.1881	0.1881
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0135	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.3078 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)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1565975

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 1418575