TDR Targets

Basic information

Technical information

TDR Targets ID: 1168500
Name: methyl (8S)-8-(bromomethyl)-6-[(E)-3-(2-metho xypyrimidin-5-yl)prop-2-enoyl]-2-methyl-4-(4- methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3 H-pyrrolo[3,2-e]indole-1-carboxylate
MW: 627.486 | Formula: C28H31BrN6O6
H donors: 1 H acceptors: 5 LogP: 2.49 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1ncc(cn1)/C=C/C(=O)N1C[C@H](c2c1cc(OC(=O)N1CCN(CC1)C)c1c2c(C(=O)OC)c([nH]1)C)CBr
InChi: 1S/C28H31BrN6O6/c1-16-22(26(37)39-3)24-23-18(12-29)15-35(21(36)6-5-17-13-30-27(40-4)31-14-17)19(23)11-20(25(24)32-16)41-28(38)34-9-7-33(2)8-10-34/h5-6,11,13-14,18,32H,7-10,12,15H2,1-4H3/b6-5+/t18-/m1/s1
InChiKey: SEIFLNIDGGGNBB-DUMMIQTOSA-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

(8S)-8-(bromomethyl)-6-[(E)-3-(2-methoxy-5-pyrimidinyl)-1-oxoprop-2-enyl]-2-methyl-4-[(4-methyl-1-piperazinyl)-oxomethoxy]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid methyl ester
(8S)-8-(bromomethyl)-6-[(E)-3-(2-methoxypyrimidin-5-yl)acryloyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid methyl ester
methyl (8S)-8-(bromomethyl)-6-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enoyl]-2-methyl-4-(4-methylpiperazin-1-yl)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

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 MLL3	0.0007	0.011	0.0391
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0025	0.0945	0.5
Schistosoma mansoni	cpg binding protein	0.0031	0.1227	0.4361
Echinococcus multilocularis	musashi	0.0028	0.1074	0.3818
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0398	0.1414
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1985	0.7052
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0194	0.0691
Trypanosoma brucei	hypothetical protein, conserved	0.0217	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0989	0.0048
Echinococcus granulosus	lamin	0.0028	0.1074	0.3818
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1985	0.7052
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0989	0.3514
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0398	0.1414
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.1074	0.3818
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1074	0.3818
Onchocerca volvulus		0.0029	0.1148	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.1148	0.4081
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.011	0.0391
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2814	1
Brugia malayi	RNA binding protein	0.0065	0.2814	1
Brugia malayi	intermediate filament protein	0.0028	0.1074	0.3818
Schistosoma mansoni	intermediate filament proteins	0.0028	0.1074	0.3818
Mycobacterium tuberculosis	Conserved protein	0.0025	0.0945	0.5
Brugia malayi	hypothetical protein	0.0017	0.0556	0.1975
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.011	0.0391
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0189	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0374	0.1329
Echinococcus multilocularis	lamin	0.0028	0.1074	0.3818
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1985	0.7052
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0025	0.0945	0.5
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0025	0.0945	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0467	0.1661
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0025	0.0945	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.1227	0.4361
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2814	1
Schistosoma mansoni	lamin	0.0028	0.1074	0.3818
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0945	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0315	0.112
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0194	0.0691
Loa Loa (eye worm)	hypothetical protein	0.0027	0.105	0.3733
Leishmania major	hypothetical protein, conserved	0.0026	0.0989	0.0048
Schistosoma mansoni	cpg binding protein	0.0031	0.1227	0.4361
Echinococcus multilocularis	lamin dm0	0.0028	0.1074	0.3818
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.2814	1
Echinococcus granulosus	lamin dm0	0.0028	0.1074	0.3818
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.2384	1
Onchocerca volvulus		0.0028	0.1074	0.9355
Schistosoma mansoni	cpg binding protein	0.0029	0.1148	0.4081
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2814	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1985	0.7052
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1985	0.7052
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0315	0.112
Echinococcus granulosus	citrate lyase subunit beta protein	0.0025	0.0945	0.336
Brugia malayi	hypothetical protein	0.0026	0.0989	0.3514
Echinococcus granulosus	intermediate filament protein	0.0028	0.1074	0.3818
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0989	0.5
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0945	0.5
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0398	0.1414
Trypanosoma cruzi	hypothetical protein, conserved	0.0217	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2814	1
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0025	0.0945	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.1074	0.3818
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1985	0.7052
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0194	0.0691
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.2814	1
Brugia malayi	TAR-binding protein	0.0065	0.2814	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.2814	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0217	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0989	0.0048
Onchocerca volvulus		0.0028	0.1074	0.9355
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0989	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0467	0.1661
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2814	1
Schistosoma mansoni	lamin	0.0028	0.1074	0.3818
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.011	0.0391
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.011	0.0391
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0989	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1985	0.7052
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1985	0.7052
Echinococcus granulosus	cpg binding protein	0.0031	0.1227	0.4361
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.2814	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1985	0.7052
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0374	0.1329
Echinococcus granulosus	tar DNA binding protein	0.0065	0.2814	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.2697	0.9585
Brugia malayi	CXXC zinc finger family protein	0.0029	0.1148	0.4081
Schistosoma mansoni	hypothetical protein	0.0012	0.0315	0.112
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.1074	0.3818
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0025	0.0945	0.336
Loa Loa (eye worm)	RNA binding protein	0.0065	0.2814	1

Activities

No activities found for this compound.

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: CHEMBL1189850

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 1168500