Detailed information for compound 139320

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.482 | Formula: C16H19N5O6S2
  • H donors: 6 H acceptors: 8 LogP: 0.76 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)CCSc1c(N)nc(nc1O)N
  • InChi: 1S/C16H19N5O6S2/c17-12-11(14(25)21-16(18)20-12)28-6-5-7-1-3-9(29-7)13(24)19-8(15(26)27)2-4-10(22)23/h1,3,8H,2,4-6H2,(H,19,24)(H,22,23)(H,26,27)(H5,17,18,20,21,25)/t8-/m0/s1
  • InChiKey: ZZZQDZDFSDBALW-QMMMGPOBSA-N  

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 folate receptor 1 (adult) Starlite/ChEMBL References
Homo sapiens phosphoribosylglycinamide formyltransferase, phosphoribosylglycinamide synthetase, phosphoribosylaminoimidazole synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans phosphoribosylamine--glycine ligase Get druggable targets OG5_126894 All targets in OG5_126894
Onchocerca volvulus Get druggable targets OG5_126894 All targets in OG5_126894
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt Get druggable targets OG5_126894 All targets in OG5_126894
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans purine biosynthesis Get druggable targets OG5_126894 All targets in OG5_126894
Echinococcus granulosus folate receptor beta Get druggable targets OG5_133376 All targets in OG5_133376
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans N terminus of ADE5,7 bifunctional ligase Get druggable targets OG5_126894 All targets in OG5_126894
Onchocerca volvulus Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans ADE5,7 bifunctional ligase Get druggable targets OG5_126894 All targets in OG5_126894
Echinococcus multilocularis folate receptor beta Get druggable targets OG5_133376 All targets in OG5_133376
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT Get druggable targets OG5_126894 All targets in OG5_126894
Schistosoma japonicum Folate receptor beta precursor, putative Get druggable targets OG5_133376 All targets in OG5_133376
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase Get druggable targets OG5_126894 All targets in OG5_126894

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
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.018 0.3144 1
Echinococcus multilocularis folate receptor beta 0.0503 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0366 1
Schistosoma mansoni hypothetical protein 0.0033 0.0038 0.5
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.004 0.0171 0.5
Onchocerca volvulus 0.004 0.0171 1
Toxoplasma gondii hypothetical protein 0.0124 0.1953 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.018 0.3144 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0366 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.018 0.3144 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0366 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0366 1

Activities

Activity type Activity value Assay description Source Reference
Hx shift (functional) = 111 Tested for Hypoxanthine (Hx) shift. ChEMBL. 9258357
IC50 (functional) = 0.2 uM Tested for cell growth inhibition against L1210 murine leukemia. ChEMBL. 9258357
IC50 (functional) = 0.2 uM Tested for cell growth inhibition against L1210 murine leukemia. ChEMBL. 9258357
IC50 (functional) = 1.39 uM Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemia line of T-cell origin. ChEMBL. 9258357
IC50 (functional) = 1.39 uM Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemia line of T-cell origin. ChEMBL. 9258357
IC50 (functional) = 24 uM Tested for cell growth inhibition against L1210/CI920 cell line. ChEMBL. 9258357
IC50 (functional) = 24 uM Tested for cell growth inhibition against L1210/CI920 cell line. ChEMBL. 9258357
Kd (binding) = 83 nM compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP) ChEMBL. 9258357
Kd (binding) = 83 nM compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP) ChEMBL. 9258357
Ki (binding) = 2 uM Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor . ChEMBL. 9258357
Ki (binding) = 2 uM Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor . ChEMBL. 9258357
Vm/Km (binding) = 0.023 compound was tested for inhibition against Folyl-polyglutamate synthase (FPGS) of rat liver. ChEMBL. 9258357
Vm/Km (binding) = 0.023 compound was tested for inhibition against Folyl-polyglutamate synthase (FPGS) of rat liver. ChEMBL. 9258357

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9258357
Mus musculus ChEMBL23 9258357

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

1 literature reference was collected for this gene.

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