TDR Targets

Basic information

Technical information

TDR Targets ID: 1349037
Name: N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[ 1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl] acetamide
MW: 347.478 | Formula: C17H25N5OS
H donors: 1 H acceptors: 4 LogP: 4.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC1CCCC(C1C)C)CSc1nnc2n1c(C)cc(n2)C
InChi: 1S/C17H25N5OS/c1-10-6-5-7-14(13(10)4)19-15(23)9-24-17-21-20-16-18-11(2)8-12(3)22(16)17/h8,10,13-14H,5-7,9H2,1-4H3,(H,19,23)
InChiKey: YOYTWHWCTHFBMC-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

N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)thio]acetamide
N-(2,3-dimethylcyclohexyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]ethanamide
T0511-4297
MLS000770351
SMR000375694

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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0494	0.0602
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0044	0.0243	0.0864
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0044	0.0243	0.0295
Schistosoma mansoni	heat shock protein	0.0121	0.2808	0.3416
Brugia malayi	Inositol-1	0.0076	0.1321	0.1608
Plasmodium falciparum	heat shock protein 90, putative	0.0044	0.0243	0.0864
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0092	0.184	0.184
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Chlamydia trachomatis	DNA gyrase subunit B	0.0036	0	0.5
Echinococcus granulosus	heat shock protein	0.0121	0.2808	0.3416
Brugia malayi	heat shock protein 90	0.0121	0.2808	0.3416
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Echinococcus multilocularis	heat shock protein 90	0.0121	0.2808	0.3416
Loa Loa (eye worm)	endoplasmin	0.0121	0.2808	0.3416
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0085	0.1606	0.5718
Echinococcus granulosus	heat shock protein 90	0.0085	0.1606	0.1954
Schistosoma mansoni	pyruvate dehydrogenase	0.0249	0.7016	0.8537
Brugia malayi	kinase, mitochondrial precursor	0.0285	0.8219	1
Trypanosoma brucei	heat shock protein 90, putative	0.0121	0.2808	0.2808
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0085	0.1606	1
Trichomonas vaginalis	endoplasmin, putative	0.008	0.1445	0.5145
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0092	0.184	0.184
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0718	0.0718
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0179	0.4698	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0076	0.1321	0.1608
Schistosoma mansoni	heat shock protein	0.0044	0.0243	0.0295
Trypanosoma cruzi	heat shock protein, putative	0.0044	0.0243	0.0243
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0076	0.1321	0.2812
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0494	0.0602
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0076	0.1321	0.4706
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0339	1	1
Mycobacterium ulcerans	hypothetical protein	0.0179	0.4698	1
Plasmodium vivax	heat shock protein 90, putative	0.0044	0.0243	0.0864
Treponema pallidum	heat shock protein 90	0.0085	0.1606	1
Giardia lamblia	Grp94/Hsp90	0.0085	0.1606	0.5718
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0076	0.1321	0.1321
Echinococcus multilocularis	heat shock protein 90	0.0085	0.1606	0.1954
Trypanosoma cruzi	heat shock protein 85, putative	0.0121	0.2808	0.2808
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Schistosoma mansoni	inositol monophosphatase	0.0076	0.1321	0.1608
Brugia malayi	Hsp90 protein	0.0044	0.0243	0.0295
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0076	0.1321	0.1321
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0076	0.1321	0.4706
Toxoplasma gondii	heat shock protein 90, putative	0.0121	0.2808	0.9229
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0068	0.1057	0.2249
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Schistosoma mansoni	endoplasmin	0.0121	0.2808	0.3416
Schistosoma mansoni	inositol monophosphatase	0.0076	0.1321	0.1608
Plasmodium falciparum	heat shock protein 90	0.0121	0.2808	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0085	0.1606	0.1606
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0373	0.0373
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0036	0	0.5
Trypanosoma brucei	heat shock protein 90, putative	0.0121	0.2808	0.2808
Plasmodium vivax	heat shock protein 86, putative	0.0121	0.2808	1
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Entamoeba histolytica	heat shock protein 90, putative	0.0121	0.2808	1
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0285	0.8219	0.8219
Echinococcus multilocularis	geminin	0.0205	0.556	0.6766
Echinococcus granulosus	heat shock protein 90	0.0121	0.2808	0.3416
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0285	0.8219	1
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Echinococcus granulosus	endoplasmin	0.0085	0.1606	0.1954
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0121	0.2808	1
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Mycobacterium ulcerans	heat shock protein 90	0.0085	0.1606	0.3417
Loa Loa (eye worm)	heat shock protein 90	0.0121	0.2808	0.3416
Echinococcus multilocularis	heat shock protein	0.0121	0.2808	0.3416
Echinococcus granulosus	geminin	0.0205	0.556	0.6766
Loa Loa (eye worm)	hypothetical protein	0.0285	0.8219	1
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0494	0.0602
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0076	0.1321	0.8229
Trypanosoma cruzi	heat shock protein 85, putative	0.0121	0.2808	0.2808
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0285	0.8219	0.8219
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	1	1
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0092	0.184	0.6049
Schistosoma mansoni	endoplasmin	0.0121	0.2808	0.3416
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0494	0.0602
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Entamoeba histolytica	heat shock protein 90, putative	0.0121	0.2808	1
Echinococcus granulosus	inositol monophosphatase 1	0.0076	0.1321	0.1608
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.0373	0.0373
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0373	0.0373
Brugia malayi	Endoplasmin precursor	0.0121	0.2808	0.3416
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0721	0.0877
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Trichomonas vaginalis	heat shock protein, putative	0.0085	0.1606	0.5718
Toxoplasma gondii	heat shock protein HSP90	0.0121	0.2808	0.9229
Trichomonas vaginalis	heat shock protein, putative	0.0121	0.2808	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0085	0.1606	0.1606
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0494	0.0602
Loa Loa (eye worm)	inositol-1	0.0076	0.1321	0.1608
Trichomonas vaginalis	heat shock protein, putative	0.008	0.1445	0.5145
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0092	0.184	0.184
Schistosoma mansoni	hypothetical protein	0.0205	0.556	0.6766
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0085	0.1606	1
Brugia malayi	Amyloid A4 extracellular domain containing protein	0.0137	0.334	0.4064
Leishmania major	heat shock protein, putative	0.0044	0.0243	0.0243
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.016	0.4099	0.4099
Toxoplasma gondii	hypothetical protein	0.0055	0.0605	0.1987
Loa Loa (eye worm)	heat shock protein 75	0.0044	0.0243	0.0295
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0494	0.0602
Trichomonas vaginalis	heat shock protein, putative	0.0085	0.1606	0.5718
Schistosoma mansoni	heat shock protein	0.0121	0.2808	0.3416
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0076	0.1321	0.1321
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0068	0.1057	0.6582
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0085	0.1606	0.1954
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.4099	0.4099
Trypanosoma cruzi	heat shock protein 90, putative	0.0121	0.2808	0.2808
Trypanosoma brucei	Heat shock protein 83, putative	0.0121	0.2808	0.2808
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Plasmodium falciparum	heat shock protein 90, putative	0.0044	0.0243	0.0864
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0128	0.3042	1
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0285	0.8219	0.8219
Trichomonas vaginalis	heat shock protein, putative	0.0044	0.0243	0.0864
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0044	0.0243	0.0295
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0494	0.0602
Schistosoma mansoni	alzheimer's disease beta-amyloid related	0.005	0.0454	0.0552
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0494	0.0602
Schistosoma mansoni	pyruvate dehydrogenase	0.0285	0.8219	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.0044	0.0243	0.0797
Toxoplasma gondii	heat shock protein 75, putative	0.0044	0.0243	0.0797
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0285	0.8219	1
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0076	0.1321	0.4706
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0494	0.0602
Trypanosoma cruzi	Heat shock protein 83, putative	0.0121	0.2808	0.2808
Plasmodium vivax	heat shock protein, putative	0.0044	0.0243	0.0864
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0044	0.0243	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0285	0.8219	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0036	0	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0339	1	1
Echinococcus multilocularis	endoplasmin	0.0085	0.1606	0.1954
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0076	0.1321	0.4343
Trypanosoma brucei	heat shock protein 84, putative	0.0044	0.0243	0.0243
Trypanosoma brucei	heat shock protein, putative	0.0121	0.2808	0.2808
Trichomonas vaginalis	inositol monophosphatase, putative	0.0076	0.1321	0.4706
Trypanosoma cruzi	heat shock protein 85, putative	0.0121	0.2808	0.2808
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2377	0.2892
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0373	0.0373
Plasmodium vivax	endoplasmin, putative	0.0121	0.2808	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0076	0.1321	0.1321
Schistosoma mansoni	pyruvate dehydrogenase	0.0249	0.7016	0.8537
Trypanosoma cruzi	heat shock protein 85, putative	0.0085	0.1606	0.1606
Leishmania major	heat shock protein 83-1	0.0121	0.2808	0.2808
Plasmodium falciparum	endoplasmin, putative	0.008	0.1445	0.5145
Trypanosoma cruzi	heat shock protein 90, putative	0.0078	0.1363	0.1363
Schistosoma mansoni	hypothetical protein	0.0205	0.556	0.6766
Trichomonas vaginalis	heat shock protein, putative	0.0085	0.1606	0.5718
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0085	0.1606	0.3417
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.016	0.4099	0.4099

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5131 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 (binding)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 112.2018 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: CHEMBL1444095

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 1349037