TDR Targets

Basic information

Technical information

TDR Targets ID: 1326122
Name: 3-(3-fluorophenyl)-1-[1-(4-methylpiperazine-1 -carbonyl)cyclohexyl]urea
MW: 362.442 | Formula: C19H27FN4O2
H donors: 2 H acceptors: 2 LogP: 1.97 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)C(=O)C1(CCCCC1)NC(=O)Nc1cccc(c1)F
InChi: 1S/C19H27FN4O2/c1-23-10-12-24(13-11-23)17(25)19(8-3-2-4-9-19)22-18(26)21-16-7-5-6-15(20)14-16/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,26)
InChiKey: ITDYIZHUKNXDFG-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

3-(3-fluorophenyl)-1-[1-[(4-methyl-1-piperazinyl)-oxomethyl]cyclohexyl]urea
3-(3-fluorophenyl)-1-[1-(4-methylpiperazin-1-yl)carbonylcyclohexyl]urea
ASN 08830677
1-(3-Fluoro-phenyl)-3-[1-(4-methyl-piperazine-1-carbonyl)-cyclohexyl]-urea
MLS000030053
SMR000000438

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
Schistosoma mansoni	hypothetical protein	0.0016	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0016	0.0316	0.0316
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.5579	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0787	0.0805
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0787	0.0805
Schistosoma mansoni	cpg binding protein	0.0029	0.0648	0.0648
Echinococcus granulosus	GPCR family 2	0.0016	0.0316	0.0244
Echinococcus multilocularis	dnaJ subfamily B	0.0395	1	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0316	0.0244
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0787	0.0805
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0368	0.0845
Brugia malayi	TAR-binding protein	0.0124	0.308	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0787	0.0805
Schistosoma mansoni	hypothetical protein	0.0037	0.0852	0.0852
Loa Loa (eye worm)	TAR-binding protein	0.0124	0.308	1
Brugia malayi	RNA binding protein	0.0124	0.308	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0787	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0787	1
Brugia malayi	hypothetical protein	0.0037	0.0852	0.2485
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0368	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0124	0.308	0.308
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.2196	0.2137
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.2196	0.2137
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0787	0.0805
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2196	0.2196
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0368	0.0296
Echinococcus multilocularis	cpg binding protein	0.0029	0.0648	0.0578
Schistosoma mansoni	hypothetical protein	0.0395	1	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0787	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0787	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0368	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0802	0.0802
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2196	0.2196
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0368	0.4241
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0787	0.0787
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0316	0.0244
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0802	0.2315
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0787	1
Onchocerca volvulus		0.0035	0.0787	1
Schistosoma mansoni	tar DNA-binding protein	0.0124	0.308	0.308
Schistosoma mansoni	tar DNA-binding protein	0.0124	0.308	0.308
Schistosoma mansoni	tar DNA-binding protein	0.0124	0.308	0.308
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0802	0.2308
Leishmania major	hypothetical protein, conserved	0.0035	0.0787	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0368	0.4241
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0787	0.2261
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.122	0.3719
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0316	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0787	0.2261
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0787	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0124	0.308	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0787	0.5
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0787	0.2261
Schistosoma mansoni	hypothetical protein	0.0016	0.0316	0.0316
Trichomonas vaginalis	esterase, putative	0.0035	0.0787	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0316	0.0671
Echinococcus granulosus	geminin	0.0164	0.4083	0.4039
Schistosoma mansoni	ap endonuclease	0.0018	0.0368	0.0368
Schistosoma mansoni	cpg binding protein	0.0029	0.0648	0.0648
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.1242	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0787	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.122	0.3725
Onchocerca volvulus		0.0035	0.0787	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0787	0.0805
Schistosoma mansoni	hypothetical protein	0.0164	0.4083	0.4083
Schistosoma mansoni	hypothetical protein	0.0016	0.0316	0.0316
Entamoeba histolytica	hypothetical protein	0.0037	0.0852	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0852	0.0852
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0787	0.0718
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0368	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0852	0.0783
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0787	0.0805
Schistosoma mansoni	ap endonuclease	0.0018	0.0368	0.0368
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.122	0.3725
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0316	0.0244
Echinococcus granulosus	tar DNA binding protein	0.0124	0.308	0.3028
Schistosoma mansoni	cpg binding protein	0.0028	0.0608	0.0608
Echinococcus multilocularis	tar DNA binding protein	0.0124	0.308	0.3028
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0787	0.2261
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0787	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0787	0.4799
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.2196	0.2137
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0787	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0368	0.0853
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0316	0.0679
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0787	0.2261
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.2196	0.7018
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1403	0.1403
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0787	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0787	0.0805
Entamoeba histolytica	hypothetical protein	0.0037	0.0852	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Schistosoma mansoni	hypothetical protein	0.0164	0.4083	0.4083
Onchocerca volvulus		0.0035	0.0787	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0852	0.0783
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2196	0.2196
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0316	0.0244
Brugia malayi	beta-lactamase family protein	0.0035	0.0787	0.2268
Loa Loa (eye worm)	hypothetical protein	0.0052	0.122	0.3719
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0787	0.0787
Brugia malayi	beta-lactamase family protein	0.0035	0.0787	0.2268
Echinococcus multilocularis	geminin	0.0164	0.4083	0.4039
Loa Loa (eye worm)	RNA binding protein	0.0124	0.308	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0787	0.0718
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0787	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0787	0.2261
Entamoeba histolytica	hypothetical protein	0.0037	0.0852	1
Brugia malayi	RNA recognition motif domain containing protein	0.0124	0.308	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0608	0.1653
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0787	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0787	0.2261
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.2196	0.7015
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0608	0.1661
Mycobacterium ulcerans	lipase LipD	0.0035	0.0787	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0787	1
Echinococcus granulosus	cpg binding protein	0.0029	0.0648	0.0578
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0787	0.2268
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0787	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0316	0.0679
Entamoeba histolytica	hypothetical protein	0.0037	0.0852	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0368	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.2196	0.2137
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0316	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0787	0.2261
Brugia malayi	beta-lactamase	0.0035	0.0787	0.2268
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0787	0.0805
Schistosoma mansoni	tar DNA-binding protein	0.0124	0.308	0.308
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0368	0.0296
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0787	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	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: CHEMBL1450427

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 1326122