TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.957 | Formula: C23H30ClN3O
H donors: 2 H acceptors: 1 LogP: 4.67 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCCNC1=Nc2ccccc2[C@H]2[C@]1(C)CC(C)c1c(N2C)cccc1.Cl
InChi: 1S/C23H29N3O.ClH/c1-16-15-23(2)21(26(3)20-12-7-5-9-17(16)20)18-10-4-6-11-19(18)25-22(23)24-13-8-14-27;/h4-7,9-12,16,21,27H,8,13-15H2,1-3H3,(H,24,25);1H/t16?,21-,23-;/m0./s1
InChiKey: FOLGEMRUEVBXER-DWODVSLYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0273	0.3647
Trypanosoma cruzi	histone deacetylase, putative	0.0275	0.0622	0.8583
Trypanosoma brucei	N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase	0.0046	0.0056	0.0592
Echinococcus multilocularis	histone deacetylase 8	0.0134	0.0273	0.3647
Echinococcus multilocularis	histone deacetylase	0.0275	0.0622	0.8556
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.004	0.0547
Loa Loa (eye worm)	histone deacetylase 3	0.0316	0.0725	1
Brugia malayi	Histone deacetylase 1	0.0316	0.0725	1
Echinococcus granulosus	histone deacetylase 3	0.0316	0.0725	1
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0046	0.0056	0.0767
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0074	0.0846
Schistosoma mansoni	histone deacetylase	0.0316	0.0725	1
Plasmodium falciparum	histone deacetylase, putative	0.0275	0.0622	0.8556
Echinococcus multilocularis	histone deacetylase 6	0.0287	0.0653	0.899
Schistosoma mansoni	histone deacetylase	0.0316	0.0725	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.004	0.0547
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0052	0.007	0.0964
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.004	0.0368
Trypanosoma brucei	histone deacetylase, putative	0.0275	0.0622	0.8556
Trypanosoma cruzi	histone deacetylase 1, putative	0.0316	0.0725	1
Loa Loa (eye worm)	hypothetical protein	0.0316	0.0725	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0275	0.0622	0.8556
Echinococcus multilocularis	histone deacetylase 6	0.0275	0.0622	0.8556
Trypanosoma cruzi	histone deacetylase, putative	0.0275	0.0622	0.8583
Toxoplasma gondii	hypothetical protein	0.0084	0.0151	0.1934
Echinococcus granulosus	UDP glucose 4 epimerase	0.0052	0.007	0.0793
Brugia malayi	Histone deacetylase family protein	0.0275	0.0622	0.8556
Echinococcus granulosus	disco interacting protein 2	0.0038	0.0037	0.0337
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.4067	1	1
Echinococcus multilocularis	histone deacetylase 7	0.0275	0.0622	0.8556
Schistosoma mansoni	cpg binding protein	0.0033	0.0025	0.0163
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0074	0.0846
Toxoplasma gondii	histone deacetylase HDAC3	0.0316	0.0725	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0032	0.0263
Leishmania major	histone deacetylase, putative	0.0275	0.0622	0.8583
Schistosoma mansoni	hypothetical protein	0.0036	0.0032	0.0263
Echinococcus granulosus	histone deacetylase	0.0275	0.0622	0.8556
Schistosoma mansoni	histone deacetylase hda2	0.0287	0.0653	0.899
Leishmania major	histone deacetylase, putative	0.0275	0.0622	0.8583
Echinococcus granulosus	histone deacetylase 1	0.0316	0.0725	1
Echinococcus granulosus	histone deacetylase 7	0.0275	0.0622	0.8556
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0052	0.007	0.0793
Echinococcus granulosus	histone deacetylase 8	0.0134	0.0273	0.3647
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0046	0.0056	0.0592
Trichomonas vaginalis	histone deacetylase, putative	0.0316	0.0725	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0316	0.0725	1
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0052	0.007	0.0964
Toxoplasma gondii	histone deacetylase HDAC1	0.0275	0.0622	0.8556
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0052	0.007	0.0964
Brugia malayi	Histone deacetylase family protein	0.0275	0.0622	0.8556
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0052	0.007	0.0793
Trichomonas vaginalis	histone deacetylase, putative	0.0316	0.0725	1
Toxoplasma gondii	histone deacetylase HDAC4	0.0134	0.0273	0.3647
Loa Loa (eye worm)	histone deacetylase	0.0275	0.0622	0.8556
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0046	0.0056	0.0592
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0046	0.0056	0.0767
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.004	0.5
Trypanosoma cruzi	histone deacetylase, putative	0.0134	0.0273	0.3765
Plasmodium falciparum	histone deacetylase 1	0.0316	0.0725	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.004	0.0547
Toxoplasma gondii	N-acetylglucosaminylphosphatidylinositol deacetylase	0.0046	0.0056	0.0592
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.004	0.0547
Plasmodium falciparum	histone deacetylase 2	0.0275	0.0622	0.8556
Echinococcus multilocularis	histone deacetylase 1	0.0316	0.0725	1
Mycobacterium tuberculosis	N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase)	0.0046	0.0056	0.0027
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0032	0.0263
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.004	0.0547
Leishmania major	N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase	0.0046	0.0056	0.0767
Trypanosoma cruzi	histone deacetylase, putative	0.0275	0.0622	0.8583
Schistosoma mansoni	histone deacetylase 4 5	0.0275	0.0622	0.8556
Giardia lamblia	UDP-glucose 4-epimerase	0.005	0.0065	0.0146
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0084	0.0151	0.1934
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0306	0.07	0.9658
Schistosoma mansoni	histone deacetylase 4 5	0.0275	0.0622	0.8556
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0025	0.0163
Leishmania major	udp-glc 4-epimerase, putative	0.005	0.0065	0.0902
Trypanosoma brucei	histone deacetylase 1	0.0316	0.0725	1
Mycobacterium ulcerans	N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB	0.0046	0.0056	0.0016
Schistosoma mansoni	inositol monophosphatase	0.0039	0.004	0.0368
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0316	0.0725	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0046	0.0056	0.0027
Loa Loa (eye worm)	histone deacetylase 11	0.0134	0.0273	0.3647
Echinococcus granulosus	cpg binding protein	0.0033	0.0025	0.0163
Trypanosoma brucei	histone deacetylase 4	0.0275	0.0622	0.8556
Echinococcus multilocularis	cpg binding protein	0.0033	0.0025	0.0163
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0316	0.0725	1
Trichomonas vaginalis	histone deacetylase, putative	0.0316	0.0725	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0292	0.3911
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0052	0.007	0.0793
Echinococcus granulosus	snurportin 1	0.0306	0.07	0.9658
Leishmania major	histone deacetylase, putative	0.0316	0.0725	1
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.0052	0.007	0.0964
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0052	0.007	0.0964
Trypanosoma brucei	histone deacetylase 2	0.0134	0.0273	0.3647
Plasmodium vivax	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0046	0.0056	0.0592
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.004	0.0368
Onchocerca volvulus		0.0038	0.0037	0.0499
Toxoplasma gondii	UDP-glucose 4-epimerase	0.0052	0.007	0.0793
Plasmodium vivax	histone deacetylase 1, putative	0.0316	0.0725	1
Schistosoma mansoni	inositol monophosphatase	0.0039	0.004	0.0368
Loa Loa (eye worm)	histone deacetylase 1	0.0316	0.0725	1
Schistosoma mansoni	histone deacetylase hda2	0.0134	0.0273	0.3647
Loa Loa (eye worm)	inositol-1	0.0039	0.004	0.0368
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.4021	0.9887	1
Brugia malayi	Inositol-1	0.0039	0.004	0.0368
Trichomonas vaginalis	histone deacetylase, putative	0.0316	0.0725	1
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.004	0.0368
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.004	0.0547
Toxoplasma gondii	histone deacetylase HDAC5	0.0134	0.0273	0.3647
Brugia malayi	Disco-interacting protein 2 homolog	0.0038	0.0037	0.0337
Entamoeba histolytica	glucosamine-6-phosphate isomerase, putative	0.0046	0.0056	0.0767
Echinococcus multilocularis	snurportin 1	0.0306	0.07	0.9658
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0074	0.0846
Trypanosoma cruzi	histone deacetylase, putative	0.0134	0.0273	0.3765
Leishmania major	histone deacetylase, putative	0.0316	0.0725	1
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0046	0.0056	0.0767
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0316	0.0725	1
Schistosoma mansoni	cpg binding protein	0.0033	0.0025	0.0163
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0025	0.0163
Trichomonas vaginalis	histone deacetylase, putative	0.0316	0.0725	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0037	0.0337
Echinococcus multilocularis	histone deacetylase 3	0.0316	0.0725	1
Echinococcus granulosus	histone deacetylase 6	0.0287	0.0653	0.899
Schistosoma mansoni	histone deacetylase 1 2 3	0.0134	0.0273	0.3647
Trichomonas vaginalis	histone deacetylase, putative	0.0316	0.0725	1
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0038	0.0037	0.0337
Brugia malayi	histone deacetylase 3 (HD3)	0.0316	0.0725	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.0316	0.0725	1
Echinococcus granulosus	histone deacetylase 6	0.0275	0.0622	0.8556
Entamoeba histolytica	histone deacetylase, putative	0.0316	0.0725	1
Brugia malayi	UDP galactose 4'-epimerase	0.0052	0.007	0.0793
Echinococcus granulosus	histone deacetylase 6	0.0275	0.0622	0.8556
Echinococcus multilocularis	disco interacting protein 2	0.0038	0.0037	0.0337
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0046	0.0056	0.0592
Plasmodium vivax	histone deacetylase 2, putative	0.0275	0.0622	0.8556
Entamoeba histolytica	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative	0.0046	0.0056	0.0767
Schistosoma mansoni	hypothetical protein	0.0306	0.07	0.9658
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0052	0.007	0.0964
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0046	0.0056	0.0592
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0134	0.0273	1
Trypanosoma brucei	histone deacetylase 3	0.0275	0.0622	0.8556
Trypanosoma brucei	UDP-galactose 4-epimerase	0.005	0.0065	0.073
Echinococcus multilocularis	histone deacetylase 6	0.0275	0.0622	0.8556
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0046	0.0056	0.0592
Toxoplasma gondii	histone deacetylase HDAC2	0.0316	0.0725	1
Schistosoma mansoni	cpg binding protein	0.0033	0.0025	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0074	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0322	0.4344
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.004	0.0547
Plasmodium falciparum	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0046	0.0056	0.0592
Plasmodium vivax	histone deacetylase, putative	0.0134	0.0273	0.3647
Mycobacterium leprae	N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase)	0.0046	0.0056	0.0026
Brugia malayi	RNA, U transporter 1	0.0082	0.0144	0.184
Giardia lamblia	Histone deacetylase	0.0316	0.0725	1
Plasmodium vivax	histone deacetylase, putative	0.0275	0.0622	0.8556
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.004	0.0368
Brugia malayi	histone deacetylase 11	0.0134	0.0273	0.3647

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 14 uM	In vitro cytotoxicity of the compound was tested against CH1 ovarian carcinoma cells	ChEMBL.	No reference
IC50 (functional)	= 32.5 uM	In vitro cytotoxicity of the compound was tested against SKOV-3 ovarian carcinoma cells	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL559017

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 1055343