TDR Targets

Basic information

Technical information

TDR Targets ID: 66737
Name: 1-(2-chloro-6-methylphenyl)-3-octadecylurea
MW: 437.101 | Formula: C26H45ClN2O
H donors: 2 H acceptors: 1 LogP: 10.75 Rotable bonds: 20
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChi: 1S/C26H45ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h19-21H,3-18,22H2,1-2H3,(H2,28,29,30)
InChiKey: WHSRLYACXPUTLX-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

1-(2-chloro-6-methyl-phenyl)-3-octadecyl-urea
1-(2-chloro-6-methyl-phenyl)-3-stearyl-urea
3-(2-chloro-6-methylphenyl)-1-octadecylurea
3-(2-chloro-6-methyl-phenyl)-1-octadecyl-urea
3-(2-chloro-6-methyl-phenyl)-1-stearyl-urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Oryctolagus cuniculus	Acyl-CoA:cholesterol acyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus granulosus	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus multilocularis	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl-CoA:cholesterol acyltransferase	305 aa	278 aa	21.9 %
Neospora caninum	sterol O-acyltransferase, putative	Acyl-CoA:cholesterol acyltransferase	305 aa	258 aa	20.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0183	0.1802	0.5802
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Loa Loa (eye worm)	ctsf protein	0.0134	0.1146	0.397
Leishmania major	cysteine peptidase A (CPA)	0.0134	0.1146	0.6159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0134	0.1146	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0134	0.1146	0.1675
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0502	0.174
Onchocerca volvulus		0.0134	0.1146	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.017	0.1629	0.8847
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0134	0.1146	0.1675
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Brugia malayi	Cathepsin L-like precursor	0.0091	0.0572	0.2331
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0086	0.0502	0.0205
Plasmodium falciparum	peptide deformylase	0.0446	0.5331	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0572	0.198
Plasmodium vivax	vivapain-2	0.0134	0.1146	0.1675
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Echinococcus multilocularis	cysteine protease	0.0134	0.1146	0.0868
Echinococcus multilocularis	cathepsin L cysteine protease	0.0134	0.1146	0.0868
Echinococcus multilocularis	cathepsin L cysteine protease	0.0134	0.1146	0.0868
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0076	0.037	0.0259
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0086	0.0502	0.2357
Brugia malayi	follicle stimulating hormone receptor	0.0227	0.2388	0.974
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0183	0.1802	0.5802
Onchocerca volvulus		0.0134	0.1146	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0134	0.1146	0.0868
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.2337	0.38
Brugia malayi	Cathepsin L-like precursor	0.0091	0.0572	0.2331
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0183	0.1802	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Trypanosoma brucei	Polypeptide deformylase 1	0.017	0.1629	1
Onchocerca volvulus		0.0134	0.1146	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0086	0.0502	0.0395
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0446	0.5331	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0134	0.1146	0.3261
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Entamoeba histolytica	cysteine protease, putative	0.0134	0.1146	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0134	0.1146	0.3261
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1146	0.397
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0086	0.0502	0.0205
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0227	0.2388	0.8275
Brugia malayi	hypothetical protein	0.0232	0.2452	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0086	0.0502	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0264	0.2886	1
Echinococcus granulosus	cathepsin b	0.0183	0.1802	0.5802
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0091	0.0572	0.1788
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1146	0.4672
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0183	0.1802	0.5802
Entamoeba histolytica	cysteine proteinase, putative	0.0134	0.1146	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0086	0.0502	0.1046
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0086	0.0502	0.0769
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0134	0.1146	0.1675
Loa Loa (eye worm)	cathepsin B	0.0076	0.037	0.1284
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Schistosoma mansoni	cathepsin F (C01 family)	0.0134	0.1146	0.3261
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0086	0.0502	0.2357
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0086	0.0502	1
Treponema pallidum	polypeptide deformylase (def)	0.0446	0.5331	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0134	0.1146	0.0868
Toxoplasma gondii	hypothetical protein	0.0446	0.5331	1
Chlamydia trachomatis	peptide deformylase	0.0446	0.5331	0.5
Brugia malayi	eukaryotic initiation factor 4A	0.0086	0.0502	0.2048
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.2452	0.2216
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Plasmodium vivax	peptide deformylase, putative	0.0446	0.5331	1
Onchocerca volvulus		0.0091	0.0572	0.1079
Echinococcus granulosus	cathepsin l1	0.0134	0.1146	0.3261
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1146	0.562
Echinococcus multilocularis	cysteine protease	0.0134	0.1146	0.0868
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0134	0.1146	0.397
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Mycobacterium ulcerans	peptide deformylase	0.0446	0.5331	0.5
Trypanosoma brucei	Peptide deformylase 2	0.017	0.1629	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0446	0.5331	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.017	0.1629	0.8847
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0134	0.1146	0.397
Echinococcus multilocularis	cathepsin b	0.0183	0.1802	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0183	0.1802	0.6244
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0076	0.037	0.0504
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0086	0.0502	0.1325
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1146	0.4672
Brugia malayi	cathepsin L-like precursor	0.0091	0.0572	0.2331
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Plasmodium vivax	RNA helicase-1, putative	0.0086	0.0502	0.0395
Onchocerca volvulus	Cathepsin F homolog	0.0134	0.1146	1
Plasmodium vivax	vivapain-2	0.0134	0.1146	0.1675
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1146	0.4672
Loa Loa (eye worm)	hypothetical protein	0.0238	0.254	0.8802
Brugia malayi	Papain family cysteine protease containing protein	0.0134	0.1146	0.4672
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0183	0.1802	0.5802
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1146	0.4672
Echinococcus granulosus	cathepsin b	0.0183	0.1802	0.5802
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Loa Loa (eye worm)	cysteine protease	0.0134	0.1146	0.397
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1146	0.4672
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.2886	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0076	0.037	0.0794
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.2886	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0086	0.0502	0.0769
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.2886	0.2663
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1146	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0086	0.0502	0.2357
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0134	0.1146	1
Echinococcus multilocularis	cathepsin b	0.0183	0.1802	0.1545
Leishmania major	eukaryotic initiation factor 4a, putative	0.0086	0.0502	0.1046
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Onchocerca volvulus		0.0134	0.1146	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Echinococcus granulosus	cathepsin l1	0.0091	0.0572	0.1037
Leishmania major	polypeptide deformylase-like protein, putative	0.017	0.1629	1
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1146	0.4672
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0086	0.0502	0.1497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0091	0.0572	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Onchocerca volvulus		0.0134	0.1146	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0086	0.0502	0.2357
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1146	0.562
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0086	0.0502	0.0769
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1146	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1146	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0091	0.0572	0.1037
Toxoplasma gondii	cathepsin CPL	0.0134	0.1146	0.1563
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0446	0.5331	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.2452	0.832
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Onchocerca volvulus		0.0134	0.1146	1
Entamoeba histolytica	cysteine proteinase, putative	0.0134	0.1146	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0091	0.0572	0.3182
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.017	0.1629	0.8847
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0086	0.0502	0.0769
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Onchocerca volvulus	Cathepsin L homolog	0.0134	0.1146	1
Brugia malayi	Papain family cysteine protease containing protein	0.0071	0.0304	0.1238
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1146	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0572	0.198
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0076	0.037	0.0446
Brugia malayi	cathepsin B-like cysteine proteinase	0.0183	0.1802	0.7348
Leishmania major	cathepsin L-like protease	0.0134	0.1146	0.6159
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0134	0.1146	0.3261
Loa Loa (eye worm)	hypothetical protein	0.0232	0.2452	0.8496
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0572	0.198
Trypanosoma cruzi	Peptide deformylase 2, putative	0.017	0.1629	0.8847
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0086	0.0502	0.1325
Brugia malayi	Papain family cysteine protease containing protein	0.0071	0.0304	0.1238
Onchocerca volvulus		0.0134	0.1146	1
Loa Loa (eye worm)	fibroinase	0.0134	0.1146	0.397
Trypanosoma cruzi	cruzipain precursor, putative	0.0134	0.1146	0.562
Entamoeba histolytica	cysteine proteinase, putative	0.0091	0.0572	0.3182
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0091	0.0572	0.2331
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1146	0.6352
Onchocerca volvulus	Cathepsin L homolog	0.0134	0.1146	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 uM	Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]-oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits	ChEMBL.	8496932
IC50 (binding)	= 1.1 uM	Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]-oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits	ChEMBL.	8496932

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

PubChem: 10071741

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 66737