Detailed information for compound 1600615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.47 | Formula: C22H20N2O4S
  • H donors: 2 H acceptors: 3 LogP: 3.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1COc2c(N1)cc(c(c2)S(=O)(=O)Nc1ccc(c(c1)C)C)c1ccccc1
  • InChi: 1S/C22H20N2O4S/c1-14-8-9-17(10-15(14)2)24-29(26,27)21-12-20-19(23-22(25)13-28-20)11-18(21)16-6-4-3-5-7-16/h3-12,24H,13H2,1-2H3,(H,23,25)
  • InChiKey: LFKHSAHGVHJEPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) dUTP diphosphatase 0.3776 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0081 0.0139 0.0123
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0052 0.0036
Echinococcus granulosus lysine specific demethylase 5A 0.0067 0.0102 0.0086
Echinococcus multilocularis lysine specific demethylase 5A 0.0067 0.0102 0.0086
Giardia lamblia Kinase, PLK 0.0775 0.1991 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.0355 0.0321
Entamoeba histolytica hypothetical protein 0.3776 1 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1311 0.3421 0.5
Echinococcus multilocularis GPCR, family 2 0.0042 0.0035 0.0018
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3776 1 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.3776 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3776 1 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.0355 0.0321
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0775 0.1991 0.1962
Brugia malayi Latrophilin receptor protein 2 0.0042 0.0035 0.0018
Trypanosoma cruzi polo-like protein kinase, putative 0.0775 0.1991 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0775 0.1991 0.1977
Entamoeba histolytica hypothetical protein 0.2465 0.6501 0.6495
Brugia malayi latrophilin 2 splice variant baaae 0.0091 0.0166 0.015
Onchocerca volvulus Serine\/threonine kinase homolog 0.0775 0.1991 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0067 0.0102 0.0086
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3776 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.0166 0.0131
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3776 1 1
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.1311 0.3421 0.341
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3776 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0067 0.0102 0.0086
Echinococcus multilocularis tumor protein p63 0.0333 0.0811 0.0795
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0042 0.0035 0.0018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0081 0.0139 0.0123
Echinococcus granulosus chromobox protein 1 0.0048 0.0051 0.0034
Trypanosoma brucei polo-like protein kinase 0.0775 0.1991 0.5
Entamoeba histolytica hypothetical protein 0.3776 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0042 0.0035 0.0018
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.1311 0.3421 0.5
Echinococcus granulosus muscleblind protein 0.0162 0.0355 0.0339
Schistosoma mansoni hypothetical protein 0.0042 0.0035 0.0018
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0775 0.1991 0.5
Echinococcus granulosus GPCR family 2 0.0042 0.0035 0.0018
Schistosoma mansoni hypothetical protein 0.0091 0.0166 0.015
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.3776 1 1
Echinococcus multilocularis dUTP pyrophosphatase 0.3776 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0081 0.0139 0.0123
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0081 0.0139 0.0123
Loa Loa (eye worm) hypothetical protein 0.0049 0.0052 0.0017
Brugia malayi Muscleblind-like protein 0.0162 0.0355 0.0339
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0051 0.0051
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0081 0.0139 0.0123
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0081 0.0139 0.0123
Schistosoma mansoni serine/threonine protein kinase 0.0775 0.1991 0.1977
Loa Loa (eye worm) hypothetical protein 0.0134 0.0279 0.0245
Trypanosoma cruzi polo-like protein kinase, putative 0.0775 0.1991 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0799 0.2055 0.2041
Echinococcus multilocularis chromobox protein 1 0.0048 0.0051 0.0034
Echinococcus granulosus chromobox protein 1 0.0048 0.0051 0.0034
Entamoeba histolytica hypothetical protein 0.1311 0.3421 0.341
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.1311 0.3421 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0048 0.0051 0.0016
Schistosoma mansoni chromobox protein 0.0048 0.0051 0.0034
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0081 0.0139 0.0123
Entamoeba histolytica serine/threonine protein kinase, putative 0.0775 0.1991 0.1977
Schistosoma mansoni hypothetical protein 0.0042 0.0035 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Brugia malayi jmjC domain containing protein 0.0067 0.0102 0.0086
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.0102 0.0086
Onchocerca volvulus 0.0049 0.0052 0.0263
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.3776 1 1
Echinococcus granulosus dUTP pyrophosphatase 0.3776 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0775 0.1991 0.1977
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.0102 0.0086
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0775 0.1991 0.1977
Wolbachia endosymbiont of Brugia malayi dUTPase 0.3776 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0042 0.0035 0.0018
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0134 0.0279 0.0263
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.0946 0.0946
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.0102 0.0067
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3776 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0081 0.0139 0.0105
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0081 0.0139 0.0123
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3776 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Brugia malayi Calcitonin receptor-like protein seb-1 0.0134 0.0279 0.0263
Echinococcus multilocularis muscleblind protein 0.0162 0.0355 0.0339
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Schistosoma mansoni kinase 0.0394 0.0973 0.0958
Entamoeba histolytica hypothetical protein 0.2465 0.6501 0.6495
Trichomonas vaginalis CAMK family protein kinase 0.0775 0.1991 0.1991
Schistosoma mansoni jumonji domain containing protein 0.0067 0.0102 0.0086
Echinococcus multilocularis muscleblind protein 1 0.0162 0.0355 0.0339
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0042 0.0035 0.0018
Echinococcus multilocularis chromobox protein 1 0.0048 0.0051 0.0034
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0042 0.0035 0.0018
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.1311 0.3421 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3776 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0384 0.0946 0.0946
Schistosoma mansoni hypothetical protein 0.0042 0.0035 0.0018
Schistosoma mansoni hypothetical protein 0.0042 0.0035 0.0018
Brugia malayi jmjC domain containing protein 0.0067 0.0102 0.0086
Schistosoma mansoni chromobox protein 0.0048 0.0051 0.0034
Brugia malayi Heterochromatin protein 1 0.0048 0.0051 0.0034
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.1311 0.3421 0.341
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0134 0.0279 0.0245
Trichomonas vaginalis chromobox protein, putative 0.0048 0.0051 0.0051
Echinococcus granulosus tumor protein p63 0.0333 0.0811 0.0795
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3776 1 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3776 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 20 uM Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay ChEMBL. 21958545
Potency (functional) 25.9024 uM PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) ChEMBL. No reference

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.

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