Detailed information for compound 204002

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.48 | Formula: C22H27N5O6
  • H donors: 6 H acceptors: 8 LogP: 2.06 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)CCCC1CNc2c(C1)c(O)nc(n2)N
  • InChi: 1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)10-13(11-24-18)3-1-2-12-4-6-14(7-5-12)19(30)25-16(21(32)33)8-9-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t13?,16-/m1/s1
  • InChiKey: GFHUCCQIBDDMRG-FQNRMIAFSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus phosphoribosylglycinamide formyltransferase Starlite/ChEMBL No 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
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
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 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
Onchocerca volvulus 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
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
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans purine biosynthesis 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
Echinococcus granulosus selenide water dikinase 0.0013 0.0081 0.0199
Brugia malayi selenium donor protein 0.0013 0.0081 0.0199
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0026 0.0845 0.4879
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.018 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1442 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0381 0.0931
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1442 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.1215 0.7244
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0381 0.22
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0081 0.4087 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.1442 0.1371
Schistosoma mansoni inositol monophosphatase 0.0036 0.1442 1
Schistosoma mansoni ap endonuclease 0.0018 0.0381 0.2641
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.1442 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0381 0.1912
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0081 0.4087 1
Onchocerca volvulus 0.0032 0.1165 0.2851
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0381 0.0302
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0381 0.0931
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0081 0.4087 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1442 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.1215 0.1143
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1442 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0381 0.0302
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.004 0.1646 0.1578
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0081 0.4087 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.004 0.1646 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0381 0.5
Schistosoma mansoni selinide water dikinase 0.0013 0.0081 0.0565
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.004 0.1646 0.1578
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0381 0.22
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1442 1
Echinococcus multilocularis 0.0013 0.0081 0.0199
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.4087 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0381 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0081 0.4087 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0081 0.4087 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1442 0.1371
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0081 0.4087 1
Loa Loa (eye worm) selenium donor protein 0.0013 0.0081 0.0199
Schistosoma mansoni inositol monophosphatase 0.0036 0.1442 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0381 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0381 0.0931
Onchocerca volvulus 0.004 0.1646 0.4028
Brugia malayi Inositol-1 0.0036 0.1442 0.3527
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0381 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0081 0.4087 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1442 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1442 0.3527
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.004 0.1646 0.1578
Schistosoma mansoni ap endonuclease 0.0018 0.0381 0.2641
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0381 0.22
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1442 1
Onchocerca volvulus Putative nachr subunit 0.0081 0.4087 1
Loa Loa (eye worm) inositol-1 0.0036 0.1442 0.3527
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0381 0.0931
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1442 0.3527
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0381 0.22
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1442 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0381 0.22

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.008 ug ml-1 The compound was tested for its cytotoxicity against CCRF-CEM human leukemic cells using 72 hrs assay ChEMBL. No reference
IC50 (functional) = 0.008 ug ml-1 The compound was tested for its cytotoxicity against CCRF-CEM human leukemic cells using 72 hrs assay ChEMBL. No reference
Ki (binding) = 0.000000019 uM Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells ChEMBL. No reference
Ki (binding) = 0.000000019 uM Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.