Detailed information for compound 1036330

Basic information

Technical information
  • TDR Targets ID: 1036330
  • 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-dihydropy rrolo[3,2-e]indol-3-ium-1-carboxylate chlorid e
  • MW: 663.947 | Formula: C28H32BrClN6O6
  • H donors: 1 H acceptors: 5 LogP: 3.29 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.Cl
  • InChi: 1S/C28H31BrN6O6.ClH/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;1H/b6-5+;/t18-;/m1./s1
  • InChiKey: ICKMYFOFTQPZRW-QHPUVKLJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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-dihydropyrrolo[3,2-e]indol-3-ium-1-carboxylic acid methyl ester chloride
  • (8S)-8-(bromomethyl)-6-[(E)-3-(2-methoxypyrimidin-5-yl)acryloyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydropyrrolo[3,2-e]indol-3-ium-1-carboxylic acid methyl ester chloride
  • methyl (8S)-8-(bromomethyl)-6-[(E)-3-(2-methoxypyrimidin-5-yl)prop-2-enoyl]-2-methyl-4-(4-methylpiperazin-1-yl)carbonyloxy-7,8-dihydropyrrolo[3,2-e]indol-3-ium-1-carboxylate chloride

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
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Hematotoxicity (functional) = 26 % Compound was tested for hematotoxicity and the number of peripheral platelets of normal mice on day 7 (percent of control) was determined, expressed as percent of control ChEMBL. 10052974
Hematotoxicity (functional) = 69 % Compound was tested for hematotoxicity and the number of white blood cells of tumor bearing mice on day 4(percent of control) was determined, expressed as percent of control ChEMBL. 10052974
IC50 (functional) = 170 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 72-hour exposure. ChEMBL. 10052974
IC50 (functional) = 1300 nM Compound was tested in vitro for anticellular activity against HeLa S3 cell growth at 1-hour exposure. ChEMBL. 10052974

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10052974

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

Bibliographic References

No literature references available for this target.

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