TDR Targets

Basic information

Technical information

TDR Targets ID: 1579508
Name: 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl) methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-c arboxamide
MW: 408.517 | Formula: C22H24N4O2S
H donors: 2 H acceptors: 3 LogP: 2.39 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCC(CC1)Cn1c(=S)[nH]c2c(c1=O)cccc2)NCc1cccnc1
InChi: 1S/C22H24N4O2S/c27-20(24-13-16-4-3-11-23-12-16)17-9-7-15(8-10-17)14-26-21(28)18-5-1-2-6-19(18)25-22(26)29/h1-6,11-12,15,17H,7-10,13-14H2,(H,24,27)(H,25,29)
InChiKey: MGSWTKYXQXPRIA-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

4-[(4-oxo-2-thioxo-1H-quinazolin-3-yl)methyl]-N-(3-pyridylmethyl)cyclohexane-1-carboxamide
4-[(4-oxo-2-thioxo-1H-quinazolin-3-yl)methyl]-N-(3-pyridylmethyl)-1-cyclohexanecarboxamide
4-[(4-keto-2-thioxo-1H-quinazolin-3-yl)methyl]-N-(3-pyridylmethyl)cyclohexane-1-carboxamide
EU-0094416
Oprea1_358641

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
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Echinococcus multilocularis	multidrug resistance protein 1	0.00101874	0.149347	0.149347
Echinococcus granulosus	multidrug resistance protein 1	0.00101874	0.149347	0.149347
Entamoeba histolytica	P-glycoprotein-5	0.00101874	0.149347	0.5
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Schistosoma mansoni	hypothetical protein	0.00222396	1	1
Onchocerca volvulus		0.00145091	0.454376	0.358582
Loa Loa (eye worm)	PAN domain-containing protein	0.00145091	0.454376	0.36014
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Toxoplasma gondii	microneme protein MIC17B	0.00145091	0.454376	0.358582
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.00222396	1	1
Onchocerca volvulus		0.00145091	0.454376	0.358582
Trichomonas vaginalis	abcb9, putative	0.00101874	0.149347	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00101874	0.149347	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Trichomonas vaginalis	ABC transporter, putative	0.00101874	0.149347	1
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Entamoeba histolytica	P-glycoprotein-2, putative	0.00101874	0.149347	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.00222396	1	1
Loa Loa (eye worm)	PAN domain-containing protein	0.00145091	0.454376	0.36014
Toxoplasma gondii	kringle domain-containing protein	0.00222396	1	1
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Loa Loa (eye worm)	hypothetical protein	0.00101874	0.149347	0.00242963
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.00101581	0.147275	0.147275
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.00101874	0.149347	1
Toxoplasma gondii	microneme protein MIC4	0.00145091	0.454376	0.358582
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00101874	0.149347	0.149347
Loa Loa (eye worm)	multidrug resistance protein 3	0.00101874	0.149347	0.00242963
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Toxoplasma gondii	PAN/Apple domain-containing protein	0.00145091	0.454376	0.358582
Onchocerca volvulus		0.00145091	0.454376	0.358582
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00101874	0.149347	1
Loa Loa (eye worm)	hypothetical protein	0.00101874	0.149347	0.00242963
Toxoplasma gondii	1,3(4)-beta-glucanase	0.00145091	0.454376	0.358582
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00101874	0.149347	0.149347
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00101874	0.149347	1
Onchocerca volvulus		0.00145091	0.454376	0.358582
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.00101874	0.149347	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00101874	0.149347	0.149347
Toxoplasma gondii	PAN domain-containing protein	0.00145091	0.454376	0.358582
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.00101581	0.147275	0.147275
Onchocerca volvulus		0.00145091	0.454376	0.358582
Trichomonas vaginalis	abcb9, putative	0.00101874	0.149347	1
Loa Loa (eye worm)	PAN domain-containing protein	0.00145091	0.454376	0.36014
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.00101874	0.149347	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.00101874	0.149347	0.5
Onchocerca volvulus		0.00145091	0.454376	0.358582
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.00101874	0.149347	0.00242963
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Onchocerca volvulus		0.00145091	0.454376	0.358582
Trypanosoma cruzi	hypothetical protein, conserved	0.00222396	1	0.5
Entamoeba histolytica	P-glycoprotein-1	0.00101874	0.149347	0.5
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Echinococcus granulosus	multidrug resistance protein 1	0.00101874	0.149347	0.149347
Toxoplasma gondii	PAN domain-containing protein	0.00145091	0.454376	0.358582
Toxoplasma gondii	PAN domain-containing protein	0.00145091	0.454376	0.358582
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Loa Loa (eye worm)	PAN domain-containing protein	0.00145091	0.454376	0.36014
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Toxoplasma gondii	PAN domain-containing protein	0.00145091	0.454376	0.358582
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00101874	0.149347	0.149347
Onchocerca volvulus		0.00222396	1	1
Onchocerca volvulus		0.00145091	0.454376	0.358582
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00101874	0.149347	0.149347
Entamoeba histolytica	P-glycoprotein-2	0.00101874	0.149347	0.5
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Plasmodium falciparum	cysteine repeat modular protein 1	0.00222396	1	1
Toxoplasma gondii	PAN domain-containing protein	0.00145091	0.454376	0.358582
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.00101874	0.149347	0.5
Onchocerca volvulus		0.00145091	0.454376	0.358582
Loa Loa (eye worm)	hypothetical protein	0.00222396	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.00101874	0.149347	0.5
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Echinococcus granulosus	multidrug resistance protein 1	0.00101874	0.149347	0.149347
Trichomonas vaginalis	ABC transporter, putative	0.00101874	0.149347	1
Toxoplasma gondii	subtilisin SUB12	0.00145091	0.454376	0.358582
Trichomonas vaginalis	ABC transporter, putative	0.00101874	0.149347	1
Brugia malayi	Kringle domain containing protein	0.00222396	1	1
Toxoplasma gondii	hypothetical protein	0.00145091	0.454376	0.358582
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00101874	0.149347	0.149347
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Brugia malayi	Protein kinase domain containing protein	0.00222396	1	1
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Toxoplasma gondii	microneme protein, putative	0.00145091	0.454376	0.358582
Toxoplasma gondii	microneme protein MIC17A	0.00145091	0.454376	0.358582
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00101874	0.149347	1
Loa Loa (eye worm)	PAN domain-containing protein	0.00145091	0.454376	0.36014
Onchocerca volvulus		0.00145091	0.454376	0.358582
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Toxoplasma gondii	microneme protein MIC17C	0.00145091	0.454376	0.358582
Entamoeba histolytica	P-glycoprotein-2	0.00101874	0.149347	0.5
Trichomonas vaginalis	abcb9, putative	0.00101874	0.149347	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00101874	0.149347	0.149347
Trichomonas vaginalis	taga, putative	0.00101874	0.149347	1
Loa Loa (eye worm)	hypothetical protein	0.00145091	0.454376	0.36014
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Echinococcus multilocularis	tissue type plasminogen activator	0.00222396	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Toxoplasma gondii	PAN domain-containing protein	0.00145091	0.454376	0.358582
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00101874	0.149347	0.149347
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00101874	0.149347	1
Echinococcus multilocularis	multidrug resistance protein 1	0.00101874	0.149347	0.149347
Echinococcus granulosus	tissue type plasminogen activator	0.00222396	1	1
Onchocerca volvulus		0.00145091	0.454376	0.358582
Leishmania major	hypothetical protein, conserved	0.00222396	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00101874	0.149347	0.149347
Brugia malayi	PAN domain containing protein	0.00145091	0.454376	0.358582
Trichomonas vaginalis	ABC transporter, putative	0.00101874	0.149347	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00101874	0.149347	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00101874	0.149347	1
Toxoplasma gondii	hypothetical protein	0.00145091	0.454376	0.358582

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.97 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes after 48 hrs by FACS analysis	ChEMBL.	21958736

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21958736

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: CHEMBL1916924

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 1579508