Detailed information for compound 224362

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.194 | Formula: C18H12BrNO7
  • H donors: 4 H acceptors: 7 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(nc(cc2c(c1O)Br)C(=O)O)C(=O)c1ccc(c(c1)O)O
  • InChi: 1S/C18H12BrNO7/c1-27-13-6-9-8(14(19)17(13)24)5-10(18(25)26)20-15(9)16(23)7-2-3-11(21)12(22)4-7/h2-6,21-22,24H,1H3,(H,25,26)
  • InChiKey: GUWSZCONKNJQQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 insulin-like growth factor binding protein 3 Starlite/ChEMBL References

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 ulcerans folylpolyglutamate synthase protein FolC 0.0101 0.0046 0.0061
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2659 1 1
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0264 0.0678 0.0899
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0101 0.0046 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1582 0.5809 0.7701
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0101 0.0046 0.0061
Echinococcus granulosus thymidylate synthase 0.2027 0.7543 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2659 1 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0264 0.0678 0.0899
Brugia malayi FolC bifunctional protein 0.0101 0.0046 0.0061
Brugia malayi dihydrofolate reductase family protein 0.1582 0.5809 0.7701
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0264 0.0678 0.1578
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0101 0.0046 0.0046
Onchocerca volvulus 0.021 0.047 0.0565
Mycobacterium ulcerans thymidylate synthase 0.2027 0.7543 1
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0265 0.0685 0.1594
Echinococcus granulosus dihydrofolate reductase 0.1582 0.5809 0.7701
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0101 0.0046 0.0046
Loa Loa (eye worm) FolC protein 0.0101 0.0046 0.0061
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0101 0.0046 0.0061
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0101 0.0046 0.0061
Mycobacterium tuberculosis Hypothetical protein 0.0964 0.3406 0.4516
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0265 0.0685 0.0908
Leishmania major pteridine reductase 1 0.0193 0.0404 0.0404
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2027 0.7543 1
Onchocerca volvulus 0.0264 0.0678 0.0844
Echinococcus multilocularis dihydrofolate reductase 0.1582 0.5809 0.7701
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2659 1 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0264 0.0678 0.0899
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0964 0.3406 0.3406
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1194 0.4299 0.57
Schistosoma mansoni dihydrofolate reductase 0.1582 0.5809 0.7701
Chlamydia trachomatis dihydrofolate reductase 0.1582 0.5809 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1582 0.5809 0.7701
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0265 0.0685 0.0908
Trypanosoma cruzi folylpolyglutamate synthetase 0.0101 0.0046 0.0046
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2027 0.7543 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0101 0.0046 0.0061
Trichomonas vaginalis conserved hypothetical protein 0.0964 0.3406 1
Brugia malayi Dihydrofolate reductase 0.1582 0.5809 0.7701
Leishmania major folylpolyglutamate synthetase 0.0101 0.0046 0.0046
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2659 1 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0101 0.0046 0.0046
Echinococcus multilocularis thymidylate synthase 0.2027 0.7543 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2659 1 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0101 0.0046 0.0046
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0101 0.0046 0.0046
Loa Loa (eye worm) thymidylate synthase 0.2027 0.7543 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2027 0.7543 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0101 0.0046 0.0061
Schistosoma mansoni folylpolyglutamate synthase 0.0101 0.0046 0.0061
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0265 0.0685 0.0908
Loa Loa (eye worm) dihydrofolate reductase 0.1582 0.5809 0.7701
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0174 0.0331 0.0439
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1194 0.4299 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0101 0.0046 0.0061
Brugia malayi thymidylate synthase 0.2027 0.7543 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1582 0.5809 0.7701
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1194 0.4299 0.57
Onchocerca volvulus 0.2027 0.7543 1
Brugia malayi hypothetical protein 0.0964 0.3406 0.4516
Trypanosoma brucei pteridine reductase 1 0.019 0.0394 0.0394

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 70 nM Inhibitory activity against Insulin-like growth factor binding protein 3 ChEMBL. 11689087
Ki (binding) = 70 nM Inhibitory activity against Insulin-like growth factor binding protein 3 ChEMBL. 11689087

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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