TDR Targets

Basic information

Technical information

TDR Targets ID: 1616724
Name: 3-[1-(5-chlorothiophen-2-yl)ethylideneamino]- 1-cyclohexylurea
MW: 299.82 | Formula: C13H18ClN3OS
H donors: 2 H acceptors: 1 LogP: 4.01 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N/N=C(/c1ccc(s1)Cl)\C)NC1CCCCC1
InChi: 1S/C13H18ClN3OS/c1-9(11-7-8-12(14)19-11)16-17-13(18)15-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H2,15,17,18)/b16-9+
InChiKey: BSFDDGMTSCLFSD-CXUHLZMHSA-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-[1-(5-chloro-2-thienyl)ethylideneamino]-1-cyclohexyl-urea
3-[1-(5-chloro-2-thienyl)ethylideneamino]-1-cyclohexylurea
3-[1-(5-chlorothiophen-2-yl)ethylideneamino]-1-cyclohexyl-urea
T0511-1850

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	conserved hypotetical protein	0.0139	0.4402	0.426
Schistosoma mansoni	nuclear hormone receptor	0.0139	0.4402	0.399
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0139	0.4402	0.426
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0248	0.3277
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0248	0.3277
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0248	0.0326
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0686	0.5
Trichomonas vaginalis	esterase, putative	0.0036	0.0686	0.5
Onchocerca volvulus		0.0139	0.4402	0.426
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0686	0.5
Onchocerca volvulus		0.0036	0.0686	0.0449
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0139	0.4402	0.426
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0686	0.0903
Schistosoma mansoni	nuclear receptor	0.0139	0.4402	0.399
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0156	0.5002	0.4634
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0248	0.0214
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0686	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.7593	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0034	0.0045
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0686	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0686	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0139	0.4402	0.4383
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0248	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0686	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0686	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0686	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0248	0.0214
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0139	0.4402	0.399
Echinococcus granulosus	nuclear receptor nhr 48	0.0139	0.4402	0.399
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0686	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0686	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0686	0.0903
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0034	0.5
Schistosoma mansoni	nuclear receptor	0.0139	0.4402	0.399
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0686	0.0903
Brugia malayi	hypothetical protein	0.0156	0.5002	0.4875
Brugia malayi	nuclear receptor NHR-88	0.0139	0.4402	0.426
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0156	0.5002	0.4634
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0139	0.4402	0.399
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0686	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5002	0.4984
Echinococcus granulosus	thyroid hormone receptor alpha	0.0139	0.4402	0.399
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0139	0.4402	0.426
Loa Loa (eye worm)	hypothetical protein	0.0182	0.5962	0.5948
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0248	0.3277
Schistosoma mansoni	nuclear receptor nhr-48	0.0139	0.4402	0.399
Brugia malayi	nuclear receptor NHR-67	0.0139	0.4402	0.426
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0686	0.0903
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0686	0.0653
Brugia malayi	Nuclear hormone receptor-like 1	0.0156	0.5002	0.4875
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0139	0.4402	0.399
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0686	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0248	0.0214
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0248	0.3277
Brugia malayi	Nuclear hormone receptor E75	0.0139	0.4402	0.426
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0248	0.5
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0686	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0686	0.0653
Brugia malayi	Nuclear hormone receptor E75	0.0139	0.4402	0.426
Mycobacterium ulcerans	lipase LipD	0.0036	0.0686	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0156	0.5002	0.4875
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0248	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0139	0.4402	0.399
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5002	0.4984
Brugia malayi	hypothetical protein	0.0156	0.5002	0.4875
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0139	0.4402	0.399
Toxoplasma gondii	ABC1 family protein	0.0036	0.0686	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0139	0.4402	0.399
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5002	0.4984
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0686	0.5
Onchocerca volvulus		0.0139	0.4402	0.426
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0248	0.5
Brugia malayi	hypothetical protein	0.0182	0.5962	0.586
Echinococcus multilocularis	nuclear receptor nhr 48	0.0139	0.4402	0.399
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0156	0.5002	0.4984
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0686	0.0903
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0686	0.0903
Brugia malayi	nuclear hormone receptor family member odr-7	0.0139	0.4402	0.426
Loa Loa (eye worm)	DR-78	0.0139	0.4402	0.4383
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.3654	0.3632
Onchocerca volvulus		0.0036	0.0686	0.0449
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0686	1
Brugia malayi	tailless protein	0.0139	0.4402	0.426
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0139	0.4402	0.399
Schistosoma mansoni	zinc finger protein	0.0139	0.4402	0.399
Brugia malayi	hypothetical protein	0.0139	0.4402	0.426
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0686	0.0903
Brugia malayi	beta-lactamase family protein	0.0036	0.0686	0.0449
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0686	0.0903
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0139	0.4402	0.4383
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0034	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0248	0.0326
Brugia malayi	MH2 domain containing protein	0.0118	0.3654	0.3493
Brugia malayi	nuclear receptor RXR	0.0139	0.4402	0.426
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0686	0.0903
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0686	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0248	0.3277
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0686	0.0903
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.3654	0.3632
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0686	0.0653
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0686	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0686	1
Onchocerca volvulus		0.0036	0.0686	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5002	0.4984
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0156	0.5002	0.4634
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0686	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0248	0.3277
Brugia malayi	ecdysone receptor	0.0139	0.4402	0.426
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0686	0.5
Onchocerca volvulus		0.0182	0.5962	0.586
Brugia malayi	orphan nuclear receptor NR2E1	0.0139	0.4402	0.426
Brugia malayi	nuclear receptor RXR	0.0156	0.5002	0.4875
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0139	0.4402	0.4383
Brugia malayi	hypothetical protein	0.0139	0.4402	0.426
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5002	0.4984
Schistosoma mansoni	nuclear hormone receptor	0.0139	0.4402	0.399
Brugia malayi	nuclear hormone receptor	0.0139	0.4402	0.426
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0139	0.4402	0.399
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0248	0.3277
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0156	0.5002	0.4634
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0686	0.0653
Brugia malayi	beta-lactamase	0.0036	0.0686	0.0449
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0139	0.4402	0.426
Brugia malayi	beta-lactamase family protein	0.0036	0.0686	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0686	0.0653
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0139	0.4402	0.399
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0139	0.4402	0.399
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0139	0.4402	0.399
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4402	0.4383

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4716 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	4.1475 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL1969498

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1616724