TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.61 | Formula: C24H29N9O4S
H donors: 6 H acceptors: 7 LogP: -0.84 Rotable bonds: 11
Rule of 5 violations (Lipinski): 3
SMILES: O=C([C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N)NCc1n[nH]c(c1)c1ccccc1
InChi: 1S/C24H29N9O4S/c25-15(23(36)27-9-14-8-16(32-31-14)13-4-2-1-3-5-13)6-7-38-10-17-19(34)20(35)24(37-17)33-12-30-18-21(26)28-11-29-22(18)33/h1-5,8,11-12,15,17,19-20,24,34-35H,6-7,9-10,25H2,(H,27,36)(H,31,32)(H2,26,28,29)/t15-,17+,19+,20+,24+/m0/s1
InChiKey: RFDAVSSCZOJXSE-VQNOAORESA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	enhancer of zeste 2 polycomb repressive complex 2 subunit	Starlite/ChEMBL	References
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	References
Homo sapiens	enhancer of zeste 1 polycomb repressive complex 2 subunit	Starlite/ChEMBL	References
Homo sapiens	suppressor of variegation 3-9 homolog 1 (Drosophila)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	SET domain containing protein	Get druggable targets OG5_129164	All targets in OG5_129164
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	Get druggable targets OG5_129164	All targets in OG5_129164
Loa Loa (eye worm)	SET domain-containing protein	Get druggable targets OG5_129164	All targets in OG5_129164
Schistosoma mansoni	enhancer of zeste ezh	Get druggable targets OG5_129164	All targets in OG5_129164
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	Get druggable targets OG5_130050	All targets in OG5_130050
Onchocerca volvulus		Get druggable targets OG5_130050	All targets in OG5_130050
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130050	All targets in OG5_130050
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130050	All targets in OG5_130050
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K05302 histone-lysine N-methyltransferase [EC2.1.1.43], putative	Get druggable targets OG5_130050	All targets in OG5_130050
Brugia malayi	SET domain containing protein	Get druggable targets OG5_130050	All targets in OG5_130050
Schistosoma japonicum	ko:K05302 histone-lysine N-methyltransferase [EC2.1.1.43], putative	Get druggable targets OG5_130050	All targets in OG5_130050
Echinococcus granulosus	histone lysine N methyltransferase Ez	Get druggable targets OG5_129164	All targets in OG5_129164

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	chromodomain helicase DNA binding protein, putative	0.0018	0.0379	0.2618
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.017	0.726	0.726
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0214	0.1405
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0379	0.2618
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.001	0.0022	0.5
Plasmodium falciparum	heterochromatin protein 1	0.001	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.001	0.0022	0.0022
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.1128	0.1108
Loa Loa (eye worm)	SET domain-containing protein	0.023	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.0379	0.2618
Schistosoma mansoni	cpg binding protein	0.0037	0.1218	0.1218
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0214	0.1405
Brugia malayi	CHD4 protein	0.0012	0.0112	0.009
Loa Loa (eye worm)	hypothetical protein	0.0129	0.5428	0.5418
Schistosoma mansoni	enhancer of zeste ezh	0.023	1	1
Entamoeba histolytica	hypothetical protein	0.001	0.0022	0.5
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.023	1	1
Schistosoma mansoni	chromobox protein	0.001	0.0022	0.0022
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0013	0.0165	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0125	0.5214	0.5204
Echinococcus granulosus	histone lysine methyltransferase setb	0.004	0.1385	0.1366
Trichomonas vaginalis	set domain proteins, putative	0.004	0.1385	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.1128	0.1108
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.004	0.1385	0.1385
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0013	0.0165	0.0143
Echinococcus granulosus	cpg binding protein	0.0037	0.1218	0.1198
Brugia malayi	SET domain containing protein	0.0135	0.5683	0.5674
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0013	0.0165	0.0143
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0379	0.2618
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.001	0.0022	0.0022
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0012	0.0112	0.009
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0013	0.0165	0.0165
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.001	0.0022	0.0022
Onchocerca volvulus		0.004	0.1385	0.1883
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0379	0.2618
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0013	0.0165	0.0143
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.113	0.111
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0078	0.3114	0.3114
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.004	0.1385	0.1366
Schistosoma mansoni	chromobox protein	0.001	0.0022	0.0022
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.004	0.1385	0.4983
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0071	0.2758	1
Schistosoma mansoni	chromobox protein	0.001	0.0022	0.0022
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0188	0.1213
Brugia malayi	F/Y-rich N-terminus family protein	0.0015	0.0255	0.0233
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.004	0.1385	0.1366
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.001	0.0022	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0379	0.2618
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.023	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.0379	0.2618
Schistosoma mansoni	chromobox protein	0.001	0.0022	0.0022
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0012	0.0112	0.0112
Echinococcus multilocularis	cpg binding protein	0.0037	0.1218	0.1198
Plasmodium vivax	SET domain protein, putative	0.004	0.1385	1
Loa Loa (eye worm)	histone methyltransferase	0.0016	0.0261	0.024
Brugia malayi	Pre-SET motif family protein	0.004	0.1385	0.1366
Onchocerca volvulus		0.017	0.726	1
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.001	0.0022	0.0022
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.004	0.1385	0.1385
Entamoeba histolytica	hypothetical protein	0.001	0.0022	0.5
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.001	0.0022	0.5
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0012	0.0112	0.009
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0261	0.024
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.001	0.0022	0.5
Onchocerca volvulus		0.0035	0.1128	0.1528
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.004	0.1385	0.1385
Schistosoma mansoni	cpg binding protein	0.0037	0.1218	0.1218
Loa Loa (eye worm)	hypothetical protein	0.004	0.1385	0.1366
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.0379	0.2618
Entamoeba histolytica	hypothetical protein	0.001	0.0022	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.1128	0.1128
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0261	0.024
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.001	0.0022	0.5
Loa Loa (eye worm)	CHromoDomain protein family member	0.0012	0.0112	0.009

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.27 uM	Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM	ChEMBL.	25746813
IC50 (binding)	= 2.1 uM	Inhibition of EZH1 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	= 9.5 uM	Inhibition of SUV39H1 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	= 18.5 uM	Inhibition of MLL (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 30 uM	Inhibition of EHMT1 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 100 uM	Inhibition of SETDB1 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 100 uM	Inhibition of SETD7 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 100 uM	Inhibition of SUV420H2 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 100 uM	Inhibition of SUV39H2 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 100 uM	Inhibition of SMYD2 (unknown origin) by HMT assay	ChEMBL.	25746813
IC50 (binding)	> 100 uM	Inhibition of G9a (unknown origin) by HMT assay	ChEMBL.	25746813
Inhibition (binding)		Inhibition of EZH2 (unknown origin) at 100 uM by cell-based assay	ChEMBL.	25746813
Inhibition (binding)	= 20 %	Inhibition of SUV39H2 (unknown origin) at 10 uM by HMT assay	ChEMBL.	25746813
Inhibition (binding)	= 20 %	Inhibition of G9a (unknown origin) at 10 uM by HMT assay	ChEMBL.	25746813
Inhibition (binding)	= 24 %	Inhibition of EHMT1 (unknown origin) at 10 uM by HMT assay	ChEMBL.	25746813
Ratio IC50 (binding)	= 0.13	Ratio of S-adenosyl-L-homocysteine IC50 to compound IC50 for SUV39H1 (unknown origin) by HMT assay	ChEMBL.	25746813
Ratio IC50 (binding)	= 3	Ratio of S-adenosyl-L-homocysteine IC50 to compound IC50 for EZH1 (unknown origin) by HMT assay	ChEMBL.	25746813
Ratio IC50 (binding)	= 41	Ratio of S-adenosyl-L-homocysteine IC50 to compound IC50 for N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 at 20 uM by scintillation counting in presence of [3H]SAM	ChEMBL.	25746813

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: CHEMBL3397332

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 1923917