TDR Targets

Basic information

Technical information

TDR Targets ID: 1649891
Name: NSC691845
MW: 533.086 | Formula: C25H33ClN6O3S
H donors: 0 H acceptors: 3 LogP: 4.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)c1c3c(n2)c(ccc3n(c(=S)n1CCCN(C)C)CCCN(C)C)[N+](=O)[O-].Cl
InChi: 1S/C25H32N6O3S.ClH/c1-27(2)12-6-14-29-20-10-11-21(31(32)33)23-22(20)24(30(25(29)35)15-7-13-28(3)4)18-16-17(34-5)8-9-19(18)26-23;/h8-11,16H,6-7,12-15H2,1-5H3;1H
InChiKey: GBUGJHVXQHIVRC-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
Leishmania major	dihydroorotate dehydrogenase	0.0355	1	1
Echinococcus multilocularis	pyruvate kinase	0.002	0.0305	0.0513
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0139	0.3743	0.6019
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0033	0.0694	0.1165
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0025	0.0458	0.0082
Plasmodium vivax	SET domain protein, putative	0.0027	0.052	0.0418
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0139	0.3743	0.6019
Echinococcus granulosus	pyruvate kinase	0.0025	0.0458	0.0769
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0033	0.0694	0.0694
Trypanosoma cruzi	hypothetical protein, conserved	0.0194	0.5332	0.5148
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0355	1	1
Echinococcus multilocularis	pyruvate kinase	0.0013	0.0106	0.0177
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.052	0.052
Echinococcus granulosus	pyruvate kinase	0.0013	0.0106	0.0177
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0033	0.0694	0.1165
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0027	0.052	0.0872
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0355	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0033	0.0694	0.0694
Onchocerca volvulus		0.0044	0.1003	0.1681
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0458	0.0769
Toxoplasma gondii	pyruvate kinase PyK1	0.0025	0.0458	0.0356
Mycobacterium ulcerans	pyruvate kinase	0.0025	0.0458	0.0082
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0139	0.3743	0.6019
Echinococcus multilocularis	pyruvate kinase	0.0013	0.0106	0.0177
Trichomonas vaginalis	pyruvate kinase, putative	0.0025	0.0458	0.0142
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0033	0.0694	0.0694
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0355	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0215	0.5957	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0033	0.0694	0.1165
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0025	0.0458	0.0458
Plasmodium falciparum	pyruvate kinase	0.0025	0.0458	0.0356
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0355	1	1
Echinococcus multilocularis	pyruvate kinase	0.0025	0.0458	0.0769
Echinococcus granulosus	citrate lyase subunit beta protein	0.0022	0.0379	0.0636
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0139	0.3743	0.6283
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0139	0.3743	1
Echinococcus granulosus	pyruvate kinase	0.0013	0.0106	0.0177
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0026	0.0491	0.0824
Brugia malayi	Pre-SET motif family protein	0.0027	0.052	0.052
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0033	0.0694	0.1165
Plasmodium vivax	pyruvate kinase, putative	0.0025	0.0458	0.0356
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0025	0.0458	0.0082
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0139	0.3743	0.6283
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0025	0.0458	0.0082
Echinococcus multilocularis	pyruvate kinase	0.0025	0.0458	0.0769
Trypanosoma cruzi	hypothetical protein, conserved	0.0194	0.5332	0.5148
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0139	0.3743	0.6019
Leishmania major	pyruvate kinase	0.0025	0.0458	0.0082
Leishmania major	pyruvate kinase	0.0025	0.0458	0.0082
Onchocerca volvulus	Pyruvate kinase homolog	0.0025	0.0458	0.0767
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0355	1	1
Brugia malayi	hypothetical protein	0.0215	0.5957	0.5957
Echinococcus granulosus	histone lysine methyltransferase setb	0.0027	0.052	0.0872
Onchocerca volvulus	Pyruvate kinase homolog	0.0025	0.0458	0.0767
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0355	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0194	0.5332	0.5108
Echinococcus granulosus	pyruvate kinase	0.0013	0.0106	0.0177
Brugia malayi	Pre-SET motif family protein	0.019	0.5211	0.5211
Echinococcus multilocularis	pyruvate kinase	0.0013	0.0106	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0239	0.0401
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0027	0.052	0.052
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0139	0.3743	0.6283
Schistosoma mansoni	pyruvate kinase	0.0025	0.0458	0.0458
Onchocerca volvulus	Pyruvate kinase homolog	0.0025	0.0458	0.0767
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0027	0.052	0.0418
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0355	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0139	0.3743	0.6019
Echinococcus granulosus	pyruvate kinase	0.0025	0.0458	0.0769
Loa Loa (eye worm)	pyruvate kinase	0.0025	0.0458	0.0769
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0044	0.1003	0.1003
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0355	1	1
Leishmania major	hypothetical protein, conserved	0.0194	0.5332	0.5148
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0033	0.0694	0.1165
Schistosoma mansoni	survival motor neuron protein	0.0044	0.1003	0.1003
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0355	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.019	0.5211	0.8748
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0139	0.3743	0.6019
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0139	0.3743	0.6283
Trichomonas vaginalis	set domain proteins, putative	0.0216	0.5967	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.5957	1
Onchocerca volvulus		0.0027	0.052	0.0871
Schistosoma mansoni	pyruvate kinase	0.0013	0.0106	0.0106
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0025	0.0458	0.0458
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0027	0.052	0.0872
Loa Loa (eye worm)	pyruvate kinase	0.0025	0.0458	0.0769
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0033	0.0694	0.0694
Brugia malayi	Zinc finger, C2H2 type family protein	0.0139	0.3743	0.3743
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.052	0.052
Giardia lamblia	Pyruvate kinase	0.0025	0.0458	1
Echinococcus granulosus	survival motor neuron protein 1	0.0215	0.5957	1
Schistosoma mansoni	hypothetical protein	0.0044	0.1003	0.1003
Chlamydia trachomatis	pyruvate kinase	0.0025	0.0458	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0139	0.3743	0.3496
Loa Loa (eye worm)	pyruvate kinase	0.0025	0.0458	0.0769
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0355	1	0.5
Onchocerca volvulus		0.0216	0.5967	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0025	0.0458	0.0142
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.052	0.052
Loa Loa (eye worm)	hypothetical protein	0.0027	0.052	0.0872
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0355	1	1
Schistosoma mansoni	pyruvate kinase	0.0025	0.0458	0.0458
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0022	0.0379	0.0636
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0355	1	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0017	0.0239	0.0401
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0355	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.577	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)	-5.398	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)	-5.387	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)	-5.32	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)	-5.306	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)	-5.292	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.287	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)	-5.105	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)	-5.09	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)	-5.047	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)	-4.178	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

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: CHEMBL2005169

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1649891