TDR Targets

Basic information

Technical information

TDR Targets ID: 1638218
Name: 6-(4-methoxyphenyl)-2-sulfanylidene-N-[3-(tri fluoromethyl)phenyl]-3H-pyrimidine-4-carboxam ide
MW: 405.394 | Formula: C19H14F3N3O2S
H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1nc(S)nc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
InChi: 1S/C19H14F3N3O2S/c1-27-14-7-5-11(6-8-14)15-10-16(25-18(28)24-15)17(26)23-13-4-2-3-12(9-13)19(20,21)22/h2-10H,1H3,(H,23,26)(H,24,25,28)
InChiKey: MBDJVXAAGWGPGV-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

6-(4-methoxyphenyl)-2-thioxo-N-[3-(trifluoromethyl)phenyl]-3H-pyrimidine-4-carboxamide
NCI60_009812
2-Mercapto-6-(4-methoxyphenyl)-N-(3-(trifluoromethyl)phenyl)-4-pyrimidinecarboxamide
AIDS-133729
AIDS133729
NSC630282

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
Echinococcus granulosus	tar DNA binding protein	0.007	0.2028	0.2028
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0074	0.2175	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.2175	0.6354
Loa Loa (eye worm)	hypothetical protein	0.0306	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.135	0.135
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.135	0.135
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.135	0.135
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2028	0.5925
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.3423	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.135	0.135
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.135	0.3943
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.3423	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2028	0.5925
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0	0.5
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0111	0.3423	0.3423
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2028	0.5925
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0111	0.3423	0.3423
Loa Loa (eye worm)	TAR-binding protein	0.007	0.2028	0.2028
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.135	0.135
Brugia malayi	Melibiase family protein	0.0074	0.2175	0.2175
Brugia malayi	RNA binding protein	0.007	0.2028	0.2028
Echinococcus multilocularis	muscleblind protein	0.0306	1	1
Brugia malayi	TAR-binding protein	0.007	0.2028	0.2028
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.3423	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.135	0.3943
Echinococcus multilocularis	tar DNA binding protein	0.007	0.2028	0.2028
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.2175	0.6354
Toxoplasma gondii	melibiase subfamily protein	0.0111	0.3423	1
Echinococcus multilocularis	muscleblind protein 1	0.0306	1	1
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0111	0.3423	0.3423
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2028	0.5925
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0016	0.0207	0.0605
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.135	0.3943
Schistosoma mansoni	tar DNA-binding protein	0.007	0.2028	0.5925
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.135	0.135
Loa Loa (eye worm)	RNA binding protein	0.007	0.2028	0.2028
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.2028	0.2028
Loa Loa (eye worm)	hypothetical protein	0.0306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2175	0.2175
Echinococcus granulosus	muscleblind protein	0.0306	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.001	0	0.5
Onchocerca volvulus		0.001	0	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.3423	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.2028	0.2028

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	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)	-4	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	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	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	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	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	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	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	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

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: CHEMBL2000063

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1638218