TDR Targets

Basic information

Technical information

TDR Targets ID: 1648096
Name: NSC704380
MW: 316.435 | Formula: C20H28O3
H donors: 1 H acceptors: 3 LogP: 4.59 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CC(=C[C@@H]1C[C@@H]([C@@H]2[C@@]31C(=O)C(=C(C(=O)[C@@H]3[C@H](CC2)C)O)C)C)C
InChi: 1S/C20H28O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h8,11-12,14-16,21H,6-7,9H2,1-5H3/t11-,12-,14+,15+,16-,20+/m0/s1
InChiKey: QPBAITGYXGUCGL-FKOZTGTQSA-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

NCI60_037265

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
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.6634	1	1
Toxoplasma gondii	histone lysine methyltransferase SET2	0.0103	0.0068	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Chlamydia trachomatis	hypothetical protein	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Entamoeba histolytica	hypothetical protein	0.0103	0.0068	0.5
Trypanosoma cruzi	D-ala D-ala ligase C-terminus/SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.0319	0.5
Brugia malayi	Pre-SET motif family protein	0.0103	0.0068	0.0068
Giardia lamblia	hypothetical protein	0.0103	0.0068	0.5
Trypanosoma cruzi	D-ala D-ala ligase C-terminus/SET domain containing protein, putative	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Plasmodium falciparum	SET domain protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Toxoplasma gondii	apical complex lysine methyltransferase	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	SET domain-containing protein	0.6634	1	1
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.6634	1	1
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	ATP-grasp domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Giardia lamblia	Set-2, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase SET8	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Plasmodium vivax	variant-silencing SET protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Plasmodium vivax	SET domain protein, putative	0.0103	0.0068	0.5
Brugia malayi	Pre-SET motif family protein	0.0103	0.0068	0.0068
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0103	0.0068	0.5
Plasmodium falciparum	histone-lysine N-methyltransferase SET7	0.0103	0.0068	0.5
Trichomonas vaginalis	mixed-lineage leukemia protein, mll, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	D-ala D-ala ligase C-terminus/SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Schistosoma mansoni	enhancer of zeste ezh	0.6634	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Plasmodium vivax	SET domain protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Onchocerca volvulus		0.0103	0.0068	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0103	0.0068	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0103	0.0068	0.0068
Loa Loa (eye worm)	SET domain-containing protein	0.0103	0.0068	0.0068
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Onchocerca volvulus		0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Plasmodium falciparum	SET domain protein, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Entamoeba histolytica	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Plasmodium vivax	SET domain containing protein	0.0103	0.0068	0.5
Trichomonas vaginalis	PHD finger protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Plasmodium vivax	SET domain protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	TPR repeat/SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0103	0.0068	0.0068
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Plasmodium falciparum	histone-lysine N-methyltransferase, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trichomonas vaginalis	mixed-lineage leukemia protein, mll, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	TPR repeat/SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Loa Loa (eye worm)	histone methyltransferase	0.0103	0.0068	0.0068
Plasmodium falciparum	histone-lysine N-methyltransferase SET2	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Plasmodium vivax	SET domain protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	conserved protein, unknown function	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Onchocerca volvulus		0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0103	0.0068	0.5
Trypanosoma brucei	predicted SET domain protein	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Giardia lamblia	Histone methyltransferase HMT1	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0068	0.0068
Entamoeba histolytica	hypothetical protein	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Entamoeba histolytica	hypothetical protein	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma brucei	ATP-grasp domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.0068	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Plasmodium falciparum	histone-lysine N-methyltransferase, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Giardia lamblia	Histone methyltransferase HMT2	0.0103	0.0068	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0103	0.0068	0.0068
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Plasmodium vivax	SET domain containing protein	0.0103	0.0068	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Plasmodium vivax	histone-lysine N-methyltransferase, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trichomonas vaginalis	mixed-lineage leukemia protein, mll, putative	0.0103	0.0068	0.5
Brugia malayi	SET domain containing protein	0.0103	0.0068	0.0068
Giardia lamblia	Hypothetical protein	0.0103	0.0068	0.5
Giardia lamblia	Hypothetical protein	0.0103	0.0068	0.5
Brugia malayi	Protein set-1	0.0103	0.0068	0.0068
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0103	0.0068	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0103	0.0068	0.5
Leishmania major	SET domain protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5
Loa Loa (eye worm)	SET domain-containing protein	0.0103	0.0068	0.0068
Trichomonas vaginalis	PHD finger protein, putative	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Leishmania major	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0103	0.0068	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0103	0.0068	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.37	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	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	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	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	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	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	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	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	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: CHEMBL2001680

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 1648096