TDR Targets

Basic information

Technical information

TDR Targets ID: 608876
Name: 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl) methyl]-N-(2-phenylethyl)cyclohexane-1-carbox amide
MW: 421.555 | Formula: C24H27N3O2S
H donors: 2 H acceptors: 2 LogP: 3.93 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCC(CC1)Cn1c(=S)[nH]c2c(c1=O)cccc2)NCCc1ccccc1
InChi: 1S/C24H27N3O2S/c28-22(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-27-23(29)20-8-4-5-9-21(20)26-24(27)30/h1-9,18-19H,10-16H2,(H,25,28)(H,26,30)
InChiKey: IVGMQDLHBUTPIM-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-(2-phenylethyl)cyclohexane-1-carboxamide
4-[(4-oxo-2-thioxo-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)-1-cyclohexanecarboxamide
4-[(4-keto-2-thioxo-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
EU-0094465
Oprea1_816787

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
Mycobacterium leprae	conserved hypothetical protein	0.0077	0.047	1
Onchocerca volvulus		0.0077	0.047	0.3747
Loa Loa (eye worm)	hypothetical protein	0.0077	0.047	0.1385
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.047	0.1181
Toxoplasma gondii	LsmAD domain-containing protein	0.0128	0.0954	1
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1256	0.3696
Trypanosoma cruzi	PAB1-binding protein , putative	0.0128	0.0954	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0794	0.2336
Brugia malayi	hypothetical protein	0.0115	0.0824	0.2425
Brugia malayi	RNA recognition motif domain containing protein	0.0391	0.3397	1
Trichomonas vaginalis	esterase, putative	0.0077	0.047	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.047	0.1089
Plasmodium falciparum	ataxin-2 like protein, putative	0.0128	0.0954	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.047	0.1385
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.049	0.4319	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.0775	0.2282
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0079	0.0231
Trypanosoma cruzi	PAB1-binding protein , putative	0.0128	0.0954	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0453	0.1333
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.047	0.1385
Brugia malayi	MH2 domain containing protein	0.0258	0.2165	0.6373
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0238	0.07
Entamoeba histolytica	hypothetical protein	0.0115	0.0824	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0128	0.0954	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0128	0.0954	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.3397	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0453	0.1333
Echinococcus granulosus	intermediate filament protein	0.0111	0.0794	0.0721
Mycobacterium ulcerans	beta-lactamase	0.0077	0.047	1
Loa Loa (eye worm)	intermediate filament protein	0.0111	0.0794	0.2336
Mycobacterium tuberculosis	Conserved protein	0.0077	0.047	0.1089
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.047	0.1181
Onchocerca volvulus		0.0161	0.1256	1
Echinococcus granulosus	lamin dm0	0.0111	0.0794	0.0721
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.047	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0161	0.1256	0.3546
Schistosoma mansoni	hypothetical protein	0.0075	0.0453	0.1128
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.0775	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0079	0.0231
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0115	0.0824	0.0751
Brugia malayi	Intermediate filament tail domain containing protein	0.0111	0.0794	0.2336
Brugia malayi	hypothetical protein	0.0083	0.0529	0.1558
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.047	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.006	0.0312	0.0918
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0391	0.3397	1
Brugia malayi	TAR-binding protein	0.0391	0.3397	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.047	0.5
Schistosoma mansoni	hypothetical protein	0.0115	0.0824	0.2245
Brugia malayi	beta-lactamase family protein	0.0077	0.047	0.1385
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0058	0.0293	0.0216
Echinococcus granulosus	lamin	0.0111	0.0794	0.0721
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.047	0.5
Loa Loa (eye worm)	beta-lactamase	0.0077	0.047	0.1385
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.3397	1
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0079	0.0231
Schistosoma mansoni	lamin	0.0111	0.0794	0.2154
Echinococcus multilocularis	tumor protein p63	0.1099	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0238	0.07
Brugia malayi	beta-lactamase	0.0077	0.047	0.1385
Brugia malayi	RNA binding protein	0.0391	0.3397	1
Leishmania major	hypothetical protein, conserved	0.0128	0.0954	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.047	0.1385
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.3397	1
Entamoeba histolytica	hypothetical protein	0.0115	0.0824	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.0775	0.2282
Mycobacterium tuberculosis	Conserved protein	0.0077	0.047	0.1089
Schistosoma mansoni	hypothetical protein	0.0058	0.0293	0.0647
Onchocerca volvulus		0.0111	0.0794	0.6321
Echinococcus multilocularis	lamin dm0	0.0111	0.0794	0.0721
Schistosoma mansoni	lamin	0.0111	0.0794	0.2154
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0079	0.0231
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0054	0.0257	0.018
Mycobacterium leprae	Probable lipase LipE	0.0077	0.047	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.047	0.1089
Brugia malayi	beta-lactamase family protein	0.0077	0.047	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0954	0.2808
Echinococcus multilocularis	tar DNA binding protein	0.0391	0.3397	0.3345
Schistosoma mansoni	intermediate filament proteins	0.0111	0.0794	0.2154
Onchocerca volvulus		0.0077	0.047	0.3747
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.047	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0257	0.0756
Trypanosoma brucei	PAB1-binding protein , putative	0.0128	0.0954	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.047	0.1385
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.047	0.1385
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.047	0.1089
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0111	0.0794	0.2336
Onchocerca volvulus		0.0077	0.047	0.3747
Brugia malayi	intermediate filament protein	0.0111	0.0794	0.2336
Loa Loa (eye worm)	TAR-binding protein	0.0391	0.3397	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.047	0.1385
Mycobacterium tuberculosis	Conserved protein	0.0077	0.047	0.1089
Echinococcus multilocularis	lamin	0.0111	0.0794	0.0721
Loa Loa (eye worm)	transcription factor SMAD2	0.0258	0.2165	0.6373
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.3397	1
Onchocerca volvulus		0.0111	0.0794	0.6321
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.047	0.1089
Echinococcus multilocularis	musashi	0.0111	0.0794	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0775	0.2282
Mycobacterium ulcerans	hypothetical protein	0.0077	0.047	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.047	0.1385
Entamoeba histolytica	hypothetical protein	0.0115	0.0824	1
Entamoeba histolytica	hypothetical protein	0.0115	0.0824	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.047	0.0395
Leishmania major	hypothetical protein, conserved	0.0077	0.047	0.4932
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.3397	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0058	0.0293	0.0216
Mycobacterium ulcerans	lipase LipD	0.0077	0.047	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0115	0.0824	0.0751
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0054	0.0257	0.018
Brugia malayi	hypothetical protein	0.0128	0.0954	0.2808
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.047	0.1089
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.047	0.1089
Schistosoma mansoni	transcription factor LCR-F1	0.0115	0.0824	0.2245
Brugia malayi	cytoplasmic intermediate filament protein	0.006	0.0312	0.0918
Mycobacterium ulcerans	esterase/lipase LipP	0.0077	0.047	1
Echinococcus granulosus	tar DNA binding protein	0.0391	0.3397	0.3345
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0775	0.228
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.047	0.1089
Loa Loa (eye worm)	RNA binding protein	0.0391	0.3397	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0258	0.2165	0.6373
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0077	0.047	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.047	0.0395

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
EC50 (functional)	> 1.65 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	> 1.65 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 1.752 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.752 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL600311
Search by Novartis-GNF Malaria Box

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 608876