Detailed information for compound 1767827

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.417 | Formula: C20H16N2O4S
  • H donors: 2 H acceptors: 4 LogP: 4.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN1/C(=N/c2cccc(c2)C(=O)O)/S/C(=C\c2ccc(cc2)O)/C1=O
  • InChi: 1S/C20H16N2O4S/c1-2-10-22-18(24)17(11-13-6-8-16(23)9-7-13)27-20(22)21-15-5-3-4-14(12-15)19(25)26/h2-9,11-12,23H,1,10H2,(H,25,26)/b17-11-,21-20-
  • InChiKey: IBMPRVWUMIDHFQ-ICSPAVNMSA-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
Mycobacterium tuberculosis Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) Get druggable targets OG5_126662 All targets in OG5_126662
Candida albicans cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Toxoplasma gondii pyridoxal-phosphate dependent superfamily protein Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Brugia malayi Pyridoxal-phosphate dependent enzyme family protein Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania braziliensis cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Entamoeba histolytica cysteine synthase A, putative Get druggable targets OG5_126662 All targets in OG5_126662
Loa Loa (eye worm) cbs-prov protein Get druggable targets OG5_126662 All targets in OG5_126662
Candida albicans cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania mexicana cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium leprae Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania donovani cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi serine sulfhydrylase Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis threonine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania donovani cysteine synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania major cysteine synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania braziliensis cysteine synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium ulcerans cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Schistosoma mansoni cysteine synthase Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania mexicana cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi serine sulfhydrylase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi serine sulfhydrylase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma brucei gambiense cystathionine beta-synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania infantum cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium ulcerans cysteine synthase a CysK1 Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi serine sulfhydrylase Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania infantum cysteine synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cystathionine beta-synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Schistosoma japonicum expressed protein Get druggable targets OG5_126662 All targets in OG5_126662
Entamoeba histolytica cysteine synthase A, putative Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium leprae PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A) Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cystathionine beta-synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma brucei cystathionine beta-synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium tuberculosis Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B) Get druggable targets OG5_126662 All targets in OG5_126662
Toxoplasma gondii CBS family protein Get druggable targets OG5_126662 All targets in OG5_126662
Leishmania major cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium ulcerans cysteine synthase B Get druggable targets OG5_126662 All targets in OG5_126662
Mycobacterium tuberculosis Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis threonine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cystathionine beta-synthase Get druggable targets OG5_126662 All targets in OG5_126662
Entamoeba histolytica cysteine synthase A, putative Get druggable targets OG5_126662 All targets in OG5_126662
Trichomonas vaginalis cysteine synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662
Brugia malayi cbs-prov protein Get druggable targets OG5_126662 All targets in OG5_126662
Neospora caninum Protein ZC373.1, partially confirmed by transcript evidence, related Get druggable targets OG5_126662 All targets in OG5_126662
Schistosoma mansoni cysteine synthase Get druggable targets OG5_126662 All targets in OG5_126662
Trypanosoma cruzi cystathionine beta-synthase, putative Get druggable targets OG5_126662 All targets in OG5_126662

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Pyridoxal-phosphate dependent enzyme family protein Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) 310 aa 337 aa 24.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus tm gpcr rhodopsin 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0011 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0011 0 0.5
Trypanosoma cruzi cystathionine beta-synthase 0.0012 1 0.5
Trichomonas vaginalis threonine synthase, putative 0.0012 1 0.5
Onchocerca volvulus 0.0011 0 0.5
Toxoplasma gondii pyridoxal-phosphate dependent superfamily protein 0.0012 1 0.5
Echinococcus multilocularis fmrfamide receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0011 0 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0012 1 0.5
Echinococcus granulosus g protein coupled receptor 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Trypanosoma cruzi cystathionine beta-synthase 0.0012 1 0.5
Echinococcus multilocularis g protein coupled receptor 0.0011 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0011 0 0.5
Trypanosoma cruzi serine sulfhydrylase 0.0012 1 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0011 0 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0012 1 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0011 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0011 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0011 0 0.5
Loa Loa (eye worm) cbs-prov protein 0.0012 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0011 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0011 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0011 0 0.5
Echinococcus multilocularis serotonin receptor 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0011 0 0.5
Mycobacterium tuberculosis Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) 0.0012 1 0.5
Schistosoma mansoni cysteine synthase 0.0012 1 1
Trichomonas vaginalis cysteine synthase, putative 0.0012 1 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0011 0 0.5
Mycobacterium leprae Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) 0.0012 1 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0011 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0011 0 0.5
Mycobacterium ulcerans cysteine synthase a CysK1 0.0012 1 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0011 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0011 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Entamoeba histolytica cysteine synthase A, putative 0.0012 1 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0011 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0011 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Mycobacterium tuberculosis Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B) 0.0012 1 0.5
Entamoeba histolytica cysteine synthase A, putative 0.0012 1 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0011 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0011 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0011 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0011 0 0.5
Mycobacterium leprae PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A) 0.0012 1 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0011 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0011 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0011 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0011 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0011 0 0.5
Leishmania major cysteine synthase 0.0012 1 0.5
Trypanosoma cruzi cysteine synthase, putative 0.0012 1 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0011 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0011 0 0.5
Mycobacterium ulcerans cystathionine beta-synthase 0.0012 1 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0011 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0011 0 0.5
Mycobacterium tuberculosis Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) 0.0012 1 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0011 0 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0012 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0011 0 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0011 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0011 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0011 0 0.5
Schistosoma mansoni cysteine synthase 0.0012 1 1
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Entamoeba histolytica cysteine synthase A, putative 0.0012 1 0.5
Trypanosoma brucei cystathionine beta-synthase, putative 0.0012 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Trypanosoma cruzi cystathionine beta-synthase 0.0012 1 0.5
Onchocerca volvulus 0.0011 0 0.5
Trypanosoma cruzi cysteine synthase, putative 0.0012 1 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0011 0 0.5
Echinococcus granulosus hypothetical protein 0.0011 0 0.5
Echinococcus granulosus sex peptide receptor 0.0011 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0011 0 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0012 1 0.5
Trypanosoma cruzi serine sulfhydrylase 0.0012 1 0.5
Echinococcus granulosus orexin receptor type 2 0.0011 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0011 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0011 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0011 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0011 0 0.5
Echinococcus granulosus serotonin receptor 0.0011 0 0.5
Leishmania major cystathionine beta-synthase 0.0012 1 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0011 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0011 0 0.5
Echinococcus multilocularis serotonin receptor 0.0011 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0011 0 0.5
Echinococcus granulosus somatostatin receptor 0.0011 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0011 0 0.5
Trypanosoma cruzi serine sulfhydrylase 0.0012 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0011 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0011 0 0.5
Mycobacterium ulcerans cysteine synthase B 0.0012 1 0.5
Echinococcus multilocularis sex peptide receptor 0.0011 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0011 0 0.5
Toxoplasma gondii CBS family protein 0.0012 1 0.5
Brugia malayi cbs-prov protein 0.0012 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0011 0 0.5
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0012 1 0.5
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0012 1 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0011 0 0.5
Trypanosoma cruzi serine sulfhydrylase 0.0012 1 0.5
Echinococcus multilocularis g protein coupled receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0011 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0011 0 0.5
Trichomonas vaginalis threonine synthase, putative 0.0012 1 0.5
Trypanosoma cruzi cystathionine beta-synthase, putative 0.0012 1 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0011 0 0.5
Trichomonas vaginalis cysteine synthase, putative 0.0012 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 110.4 nM Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis ChEMBL. 23879381
Inhibition (binding) = 92.3 % Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) at 500 nM after 20 mins by spectrophotometric analysis ChEMBL. 23879381

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

Bibliographic References

1 literature reference was collected for this gene.

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