TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.511 | Formula: C19H25N7O5S
H donors: 5 H acceptors: 6 LogP: -1.03 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NCc1ccco1)NCCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChi: 1S/C19H25N7O5S/c20-16-13-17(24-9-23-16)26(10-25-13)18-15(28)14(27)12(31-18)8-32-6-2-4-21-19(29)22-7-11-3-1-5-30-11/h1,3,5,9-10,12,14-15,18,27-28H,2,4,6-8H2,(H2,20,23,24)(H2,21,22,29)/t12-,14-,15-,18-/m1/s1
InChiKey: XIGPBQGGVKAIOK-SCFUHWHPSA-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	DOT1-like histone H3K79 methyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	histone h3 methyltransferase	Get druggable targets OG5_130680	All targets in OG5_130680
Echinococcus granulosus	histone h3 methyltransferase	Get druggable targets OG5_130680	All targets in OG5_130680
Schistosoma japonicum	ko:K05302 histone-lysine N-methyltransferase [EC2.1.1.43], putative	Get druggable targets OG5_130680	All targets in OG5_130680
Brugia malayi	Histone-lysine N-methyltransferase, H3 lysine-79 specific	Get druggable targets OG5_130680	All targets in OG5_130680
Schistosoma mansoni	histone J3 methyltransferase	Get druggable targets OG5_130680	All targets in OG5_130680
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130680	All targets in OG5_130680

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
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.1089	0.1833
Trypanosoma cruzi	Histone methylation protein DOT1, putative	0.002	0.0387	1
Trypanosoma brucei	Histone-lysine N-methyltransferase, H3 lysine-76 specific	0.002	0.0387	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0375	0.0577
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma brucei	histone-lysine n-methyltransferase	0.002	0.0387	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0227	0.5297
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0118	0.0126
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.1403	0.1403
Leishmania major	histone-lysine N-methyltransferase, putative	0.002	0.0387	1
Trypanosoma brucei	unspecified product	0.0013	0.0227	0.5297
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0375	0.0577
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0375	0.9631
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0375	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0375	0.0577
Schistosoma mansoni	histone J3 methyltransferase	0.0155	0.3752	0.3752
Schistosoma mansoni	cpg binding protein	0.0029	0.0608	0.0608
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0375	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0375	0.9631
Echinococcus granulosus	cpg binding protein	0.003	0.0648	0.0578
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0375	0.9631
Echinococcus granulosus	dna polymerase eta	0.0019	0.0375	0.0303
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0375	0.0303
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0608	0.0986
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0375	0.0303
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma cruzi	Histone methylation protein DOT1, putative	0.002	0.0387	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0375	0.9631
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0375	0.0303
Echinococcus multilocularis	dnaJ subfamily B	0.0406	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0227	0.5297
Echinococcus multilocularis	survival motor neuron protein 1	0.0235	0.5738	0.5706
Leishmania major	DNA polymerase eta, putative	0.0019	0.0375	0.9631
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0375	0.0303
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.1242	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0375	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0375	0.0577
Schistosoma mansoni	survival motor neuron protein	0.0048	0.1089	0.1089
Trypanosoma cruzi	Histone-lysine N-methyltransferase, H3 lysine-76 specific	0.002	0.0387	1
Echinococcus granulosus	histone h3 methyltransferase	0.0155	0.3752	0.3705
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0375	0.0375
Trypanosoma brucei	unspecified product	0.0019	0.0375	0.9631
Trypanosoma brucei	Histone methylation protein DOT1, putative	0.002	0.0387	1
Trypanosoma brucei	unspecified product	0.0013	0.0227	0.5297
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0375	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0375	0.9631
Plasmodium vivax	DNA repair protein REV1, putative	0.0006	0.0046	0.5
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0375	0.0303
Echinococcus multilocularis	cpg binding protein	0.003	0.0648	0.0578
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0227	0.5297
Schistosoma mansoni	DNA polymerase IV / kappa	0.0006	0.0046	0.0046
Echinococcus multilocularis	histone h3 methyltransferase	0.0155	0.3752	0.3705
Toxoplasma gondii	hypothetical protein	0.002	0.0387	0.2854
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Plasmodium falciparum	DNA repair protein REV1, putative	0.0006	0.0046	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0375	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0375	0.5
Brugia malayi	hypothetical protein	0.0235	0.5738	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0235	0.5738	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0608	0.0986
Trypanosoma cruzi	histone-lysine N-methyltransferase, putative	0.002	0.0387	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0375	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0375	0.9631
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0375	0.0375
Leishmania major	hypothetical protein, conserved	0.002	0.0387	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0115	0.0121
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0155	0.3752	0.651
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Schistosoma mansoni	hypothetical protein	0.0406	1	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0375	0.9631
Echinococcus granulosus	survival motor neuron protein 1	0.0235	0.5738	0.5706
Schistosoma mansoni	hypothetical protein	0.0048	0.1089	0.1089
Leishmania major	hypothetical protein, conserved	0.002	0.0387	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0375	0.5
Brugia malayi	Histone-lysine N-methyltransferase, H3 lysine-79 specific	0.0155	0.3752	0.651
Onchocerca volvulus		0.0048	0.1089	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5.5 uM	Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter	ChEMBL.	22924785

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: CHEMBL2170986

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 1683789