TDR Targets

Basic information

Technical information

TDR Targets ID: 1677671
Name: 2,2-dichloro-3-hexylcyclobutan-1-one
MW: 223.139 | Formula: C10H16Cl2O
H donors: 0 H acceptors: 1 LogP: 4.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCC1CC(=O)C1(Cl)Cl
InChi: 1S/C10H16Cl2O/c1-2-3-4-5-6-8-7-9(13)10(8,11)12/h8H,2-7H2,1H3
InChiKey: REPMSXFRZYPQTI-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

2,2-dichloro-3-hexyl-cyclobutan-1-one
2,2-dichloro-3-hexyl-1-cyclobutanone
NSC666526
NCI60_023174
2,2-Dichloro-3-hexylcyclobutanone
AIDS-144308
AIDS144308

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	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Brugia malayi	hypothetical protein	0.0026	0.0777	0.0777
Echinococcus multilocularis	acetylcholinesterase	0.0155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0155	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0155	1	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0052	0.2623	0.2623
Echinococcus multilocularis	acetylcholinesterase	0.0155	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.0542	0.0542
Brugia malayi	Carboxylesterase family protein	0.0026	0.0777	0.0777
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0542	0.2067
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0052	0.2623	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0026	0.0777	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Brugia malayi	Carboxylesterase family protein	0.0155	1	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0052	0.2623	0.2623
Onchocerca volvulus		0.0023	0.0542	0.2067
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0052	0.2623	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0052	0.2623	1
Onchocerca volvulus		0.0023	0.0542	0.2067
Onchocerca volvulus		0.0026	0.0777	0.2963
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0542	0.0542
Echinococcus multilocularis	neuroligin	0.0026	0.0777	0.0248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.0542	0.2067
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0542	0.2067
Treponema pallidum	ATP-dependent RNA helicase	0.0052	0.2623	0.5
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0052	0.2623	1
Echinococcus granulosus	acetylcholinesterase	0.0155	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0052	0.2623	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0023	0.0542	0.0542
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0052	0.2623	0.2623
Trichomonas vaginalis	spcc417.12 protein, putative	0.0026	0.0777	0.2963
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Loa Loa (eye worm)	acetylcholinesterase 1	0.0155	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Onchocerca volvulus		0.0026	0.0777	0.2963
Onchocerca volvulus		0.0026	0.0777	0.2963
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0026	0.0777	0.0777
Schistosoma mansoni	acetylcholinesterase	0.0026	0.0777	0.0777
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0052	0.2623	0.2623
Echinococcus multilocularis	para nitrobenzyl esterase	0.0026	0.0777	0.0248
Echinococcus granulosus	BC026374 protein S09 family	0.0026	0.0777	0.0777
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0052	0.2623	0.5
Schistosoma mansoni	gliotactin	0.0026	0.0777	0.0777
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0026	0.0777	0.0248
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0052	0.2623	0.22
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0052	0.2623	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0026	0.0777	0.0248
Echinococcus granulosus	para nitrobenzyl esterase	0.0026	0.0777	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0155	1	1
Brugia malayi	Carboxylesterase family protein	0.0026	0.0777	0.0777
Onchocerca volvulus		0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0052	0.2623	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.0542	0.2067
Onchocerca volvulus		0.0023	0.0542	0.2067
Entamoeba histolytica	cysteine protease, putative	0.0023	0.0542	0.2067
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Echinococcus granulosus	neuroligin	0.0026	0.0777	0.0777
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0542	0.2067
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0052	0.2623	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Trypanosoma cruzi	cruzipain precursor, putative	0.0023	0.0542	0.2067
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0777	0.0777
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0777	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2623	0.2623
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0542	0.0542
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0777	0.0777
Plasmodium vivax	RNA helicase-1, putative	0.0052	0.2623	1
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0777	0.0777
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0542	0.0542
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0023	0.0542	0.0542
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0542	0.0542
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Onchocerca volvulus		0.0026	0.0777	0.2963
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0777	0.0777
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0542	0.0542
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0542	0.2067
Loa Loa (eye worm)	cysteine protease	0.0023	0.0542	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0542	0.0542
Loa Loa (eye worm)	carboxylesterase	0.0155	1	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0052	0.2623	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Brugia malayi	Carboxylesterase family protein	0.0026	0.0777	0.0777
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0026	0.0777	0.0777
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0026	0.0777	0.2963
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0542	0.0542
Leishmania major	eukaryotic initiation factor 4a, putative	0.0052	0.2623	1
Onchocerca volvulus		0.0023	0.0542	0.2067
Loa Loa (eye worm)	ctsf protein	0.0023	0.0542	0.0542
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0023	0.0542	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0052	0.2623	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0542	0.2067
Echinococcus granulosus	acetylcholinesterase	0.0155	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Brugia malayi	eukaryotic initiation factor 4A	0.0052	0.2623	0.2623
Onchocerca volvulus		0.0023	0.0542	0.2067
Loa Loa (eye worm)	fibroinase	0.0023	0.0542	0.0542
Schistosoma mansoni	BC026374 protein (S09 family)	0.0026	0.0777	0.0777
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0777	0.0777
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0542	0.0542
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0542	0.0542
Onchocerca volvulus		0.0026	0.0777	0.2963
Onchocerca volvulus	Cathepsin F homolog	0.0023	0.0542	0.2067
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0542	0.2067
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0542	0.2067
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0052	0.2623	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0052	0.2623	0.22
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0542	0.2067
Leishmania major	eukaryotic initiation factor 4a, putative	0.0052	0.2623	1
Brugia malayi	Carboxylesterase family protein	0.0026	0.0777	0.0777
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0023	0.0542	0.0542
Echinococcus granulosus	carboxylesterase 5A	0.0155	1	1
Echinococcus granulosus	cathepsin l1	0.0023	0.0542	0.0542
Onchocerca volvulus		0.0023	0.0542	0.2067

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.529	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.769	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.738	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.713	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.599	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.586	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.571	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.534	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.504	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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: CHEMBL1997977

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 1677671