TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.47 | Formula: C21H18N6O4S
H donors: 5 H acceptors: 5 LogP: 2.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)NNC(=O)c1cccc2c1nc1ccccc1c2O
InChi: 1S/C21H18N6O4S/c22-21(23)27-32(30,31)13-10-8-12(9-11-13)25-26-20(29)16-6-3-5-15-18(16)24-17-7-2-1-4-14(17)19(15)28/h1-11,25H,(H,24,28)(H,26,29)(H4,22,23,27)
InChiKey: ROHKAUFCCOHTQC-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	thymidylate kinase, putative	0.0141	0.4992	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Brugia malayi	nuclear hormone receptor	0.0012	0.0206	0.0235
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0206	0.0412
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0206	0.0412
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.1745	0.1992
Schistosoma mansoni	ap endonuclease	0.0022	0.0582	0.1165
Mycobacterium tuberculosis	Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK)	0.0141	0.4992	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.1059	0.2121
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1745	0.3495
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0412
Brugia malayi	ecdysteroid receptor	0.0012	0.0206	0.0235
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0206	0.0412
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0582	0.0664
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0206	0.0235
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0412
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0242	0.8758	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0206	0.0412
Plasmodium vivax	SET domain protein, putative	0.0035	0.1059	0.1082
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0206	0.0412
Brugia malayi	Pre-SET motif family protein	0.0242	0.8758	1
Echinococcus granulosus	thymidylate kinase	0.0141	0.4992	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0206	0.0235
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0206	0.0412
Mycobacterium ulcerans	thymidylate kinase	0.0141	0.4992	1
Entamoeba histolytica	Thymidylate kinase, putative	0.0141	0.4992	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0206	0.0235
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0206	0.0412
Plasmodium vivax	thymidylate kinase, putative	0.0141	0.4992	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0206	0.0412
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0412
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1059	0.1209
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1745	0.3495
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1745	0.3495
Schistosoma mansoni	coup transcription factor	0.0012	0.0206	0.0412
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0206	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.1059	0.2121
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0206	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0206	0.0235
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1745	0.3495
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.0141	0.4992	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0206	0.0412
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1745	0.3495
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0055	0.1819	0.2806
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0582	0.0664
Toxoplasma gondii	thymidylate kinase	0.0141	0.4992	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0206	0.0235
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0206	0.0235
Trypanosoma cruzi	thymidylate kinase, putative	0.0141	0.4992	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0206	0.0235
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0206	0.0412
Brugia malayi	thymidylate kinase	0.0141	0.4992	0.57
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0055	0.1819	0.2806
Trichomonas vaginalis	thymidylate kinase, putative	0.0141	0.4992	0.4683
Onchocerca volvulus	Putative thymidylate kinase	0.0141	0.4992	0.4887
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0582	0.1165
Schistosoma mansoni	thymidylate kinase	0.0141	0.4992	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0206	0.0412
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0206	0.0412
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0206	0.0235
Leishmania major	thymidylate kinase-like protein	0.0141	0.4992	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0206	0.0412
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0206	0.0412
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0206	0.0412
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0206	0.0412
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0206	0.0412
Schistosoma mansoni	hypothetical protein	0.0141	0.4992	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0206	0.0235
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0206	0.0412
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.1059	0.2121
Loa Loa (eye worm)	thymidylate kinase	0.0141	0.4992	0.57
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0582	0.1165
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0206	0.0235
Schistosoma mansoni	ap endonuclease	0.0022	0.0582	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.1745	0.1992
Trypanosoma brucei	thymidylate kinase, putative	0.0141	0.4992	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0412
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0206	0.0412
Trichomonas vaginalis	thymidylate kinase, putative	0.0141	0.4992	0.4683
Treponema pallidum	thymidylate kinase (tmk)	0.0141	0.4992	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.1059	0.2121
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0206	0.0235
Schistosoma mansoni	thymidylate kinase	0.0141	0.4992	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1745	0.3495
Giardia lamblia	CDC8	0.0141	0.4992	1
Brugia malayi	Pre-SET motif family protein	0.0035	0.1059	0.1209
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.1059	0.2121
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.1011	0.2026
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0206	0.0235
Onchocerca volvulus		0.0035	0.1059	0.0871
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.1059	0.2121
Plasmodium falciparum	thymidylate kinase	0.0141	0.4992	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1745	0.3495
Trichomonas vaginalis	set domain proteins, putative	0.0276	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0206	0.0412
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.1059	0.1082
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0206	0.0412
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0206	0.0235
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0206	0.0235
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0206	0.0412
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0206	0.0412
Trypanosoma cruzi	thymidylate kinase, putative	0.0141	0.4992	1
Brugia malayi	steroid hormone receptor	0.0012	0.0206	0.0235
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0206	0.0412
Mycobacterium leprae	probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK)	0.0141	0.4992	0.5
Echinococcus multilocularis	thymidylate kinase	0.0141	0.4992	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0206	0.0235
Chlamydia trachomatis	thymidylate kinase	0.0141	0.4992	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0206	0.0235
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0206	0.0235
Leishmania major	hypothetical protein, conserved	0.0055	0.1819	0.2806
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0206	0.0412
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.1059	0.2121

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.766	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.723	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.708	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.676	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.599	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.597	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.577	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.569	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.506	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.486	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.471	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	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: CHEMBL1981157

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 1590480