Detailed information for compound 171337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.492 | Formula: C23H20N4O8S--
  • H donors: 1 H acceptors: 8 LogP: 3.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)/C=C\C(=O)[O-].COc1ccc2c(n1)n(C)c(n2)COc1ccc(cc1)CC1SC(=O)NC1=O
  • InChi: 1S/C19H18N4O4S.C4H4O4/c1-23-15(20-13-7-8-16(26-2)21-17(13)23)10-27-12-5-3-11(4-6-12)9-14-18(24)22-19(25)28-14;5-3(6)1-2-4(7)8/h3-8,14H,9-10H2,1-2H3,(H,22,24,25);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
  • InChiKey: GTIVVISWLKHPRB-WLHGVMLRSA-L  


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
Entamoeba histolytica protein kinase, putative 0.0322 0.0983 0.802
Echinococcus granulosus mitogen activated protein kinase 0.0056 0.0083 0.0093
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0057 0.0085 0.0938
Schistosoma mansoni hypothetical protein 0.0315 0.0961 0.1995
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0076 0.0149 0.0955
Schistosoma mansoni hypothetical protein 0.0584 0.1873 0.389
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0057 0.0085 0.1106
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0057 0.0085 0.0938
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0391 0.1217 0.1363
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0057 0.0085 0.1106
Entamoeba histolytica protein kinase, putative 0.0391 0.1217 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0056 0.0083 0.0818
Trichomonas vaginalis STE family protein kinase 0.0391 0.1217 1
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0315 0.0961 0.1075
Mycobacterium leprae Conserved hypothetical protein 0.0057 0.0085 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0057 0.0085 0.1106
Echinococcus granulosus geminin 0.0584 0.1873 0.2097
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0057 0.0085 0.1106
Echinococcus multilocularis snurportin 1 0.0339 0.1044 0.1168
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0331 0.1013 1
Trypanosoma cruzi cytochrome P450, putative 0.0198 0.0563 0.5395
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0057 0.0085 0.1106
Brugia malayi RNA, U transporter 1 0.009 0.0199 0.0199
Schistosoma mansoni serine/threonine protein kinase 0.0076 0.0149 0.0309
Brugia malayi WH1 domain containing protein 0.0315 0.0961 0.0961
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0057 0.0085 0.0938
Brugia malayi MAP kinase sur-1 0.0056 0.0083 0.0083
Echinococcus multilocularis PAK box P21 Rho binding 0.0315 0.0961 0.1075
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0057 0.0085 0.0938
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0056 0.0083 0.0482
Schistosoma mansoni cytochrome P450 0.0057 0.0085 0.0177
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0083 0.0482
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0079 0.0079
Brugia malayi P21-Rho-binding domain containing protein 0.0315 0.0961 0.0961
Brugia malayi MH2 domain containing protein 0.0132 0.0339 0.0339
Giardia lamblia Kinase, STE STE20 0.0391 0.1217 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0036 0.004
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0042 0.0036 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0.0083 0.0083
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.005 0.0491
Brugia malayi Protein kinase domain 0.0391 0.1217 0.1217
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0076 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0055 0.0079 0.0079
Loa Loa (eye worm) cytochrome P450 family protein 0.0198 0.0563 0.0563
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0057 0.0085 0.0938
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0141 0.037 0.037
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0057 0.0085 0.0938
Mycobacterium tuberculosis Conserved hypothetical protein 0.0174 0.0483 1
Brugia malayi Cytochrome P450 family protein 0.0057 0.0085 0.0085
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0057 0.0085 0.0506
Loa Loa (eye worm) cytochrome P450 0.0057 0.0085 0.0085
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0391 0.1217 0.1363
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0057 0.0085 0.0841
Schistosoma mansoni protein kinase 0.0391 0.1217 0.2528
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0036 0.5
Schistosoma mansoni protein kinase 0.0322 0.0983 0.2042
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0084 0.0497
Loa Loa (eye worm) hypothetical protein 0.0038 0.002 0.002
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0057 0.0085 0.0938
Brugia malayi Cytochrome P450 family protein 0.0198 0.0563 0.0563
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0057 0.0085 0.1106
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0057 0.0085 0.0938
Trypanosoma brucei cytochrome P450, putative 0.0198 0.0563 0.5557
Schistosoma mansoni protein kinase 0.0315 0.0961 0.1995
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0036 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0.0083 0.9728
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.0339 0.0339
Loa Loa (eye worm) CYP4Cod1 0.0198 0.0563 0.0563
Entamoeba histolytica hypothetical protein 0.0315 0.0961 0.7829
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0057 0.0085 0.0938
Loa Loa (eye worm) hypothetical protein 0.0384 0.1194 0.1194
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0057 0.0085 0.1106
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.0036 0.0353
Echinococcus multilocularis microtubule associated protein 2 0.1451 0.4815 0.539
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0057 0.0085 0.1106
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.0423 0.3959
Schistosoma mansoni hypothetical protein 0.0315 0.0961 0.1995
Brugia malayi P21-Rho-binding domain containing protein 0.0315 0.0961 0.0961
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0057 0.0085 0.1106
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0391 0.1217 0.1363
Echinococcus granulosus snurportin 1 0.0339 0.1044 0.1168
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0057 0.0085 0.0938
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0079 0.0079
Echinococcus granulosus microtubule associated protein 2 0.1451 0.4815 0.539
Leishmania major cytochrome p450-like protein 0.0057 0.0085 0.0506
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0315 0.0961 0.0961
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0057 0.0085 0.1106
Giardia lamblia Kinase, CMGC MAPK 0.0056 0.0083 0.0399
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1825 0.6083 0.6811
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0057 0.0085 0.0938
Schistosoma mansoni hypothetical protein 0.0584 0.1873 0.389
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0057 0.0085 0.0506
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0074 0.0154
Echinococcus multilocularis geminin 0.0584 0.1873 0.2097
Schistosoma mansoni ap endonuclease 0.0042 0.0036 0.0074
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0083 0.0399
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0057 0.0085 0.1106
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0056 0.0083 0.0482
Echinococcus granulosus PAK box P21 Rho binding 0.0315 0.0961 0.1075
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0057 0.0085 0.0938
Entamoeba histolytica hypothetical protein 0.0315 0.0961 0.7829
Toxoplasma gondii exonuclease III APE 0.0042 0.0036 0.4194
Trichomonas vaginalis STE family protein kinase 0.0391 0.1217 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0057 0.0085 0.0938
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0036 0.0036
Trypanosoma brucei protein kinase, putative 0.0056 0.0083 0.0818
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0036 0.0036
Echinococcus multilocularis mitogen activated protein kinase 3 0.0056 0.0083 0.0093
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0056 0.0083 0.0482
Brugia malayi Cytochrome P450 family protein 0.0198 0.0563 0.0563
Echinococcus granulosus tumor protein p63 0.0367 0.1136 0.1272
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0057 0.0085 0.0938
Trypanosoma cruzi cytochrome P450, putative 0.0198 0.0563 0.5395
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0315 0.0961 0.1075
Schistosoma mansoni hypothetical protein 0.0339 0.1044 0.2168
Schistosoma mansoni serine/threonine protein kinase 0.0076 0.0149 0.0309
Trichomonas vaginalis STE family protein kinase 0.0391 0.1217 1
Toxoplasma gondii hypothetical protein 0.0053 0.0073 0.8567
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0057 0.0085 0.0506
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0057 0.0085 0.1106
Schistosoma mansoni hypothetical protein 0.0038 0.002 0.0041
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0056 0.0083 0.0482
Schistosoma mansoni tyrosine kinase 0.0315 0.0961 0.1995
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0057 0.0085 0.0938
Entamoeba histolytica protein kinase, putative 0.0322 0.0983 0.802
Loa Loa (eye worm) cytochrome P450 family protein 0.0198 0.0563 0.0563
Brugia malayi Cytochrome P450 family protein 0.0057 0.0085 0.0085
Entamoeba histolytica p21-activated kinase 0.0391 0.1217 1
Onchocerca volvulus 0.0054 0.0074 0.5
Echinococcus multilocularis tumor protein p63 0.0367 0.1136 0.1272
Brugia malayi cytochrome P450 0.0057 0.0085 0.0085
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0057 0.0085 0.1106
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0339 0.1044 0.1044
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0057 0.0085 0.1106
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.0423 0.3959
Echinococcus granulosus mitogen activated protein kinase 3 0.0056 0.0083 0.0093
Leishmania major cytochrome p450-like protein 0.0198 0.0563 0.5395
Trichomonas vaginalis STE family protein kinase 0.0322 0.0983 0.802
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0057 0.0085 0.0938
Loa Loa (eye worm) cytochrome P450 family protein 0.0057 0.0085 0.0085
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0198 0.0563 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0057 0.0085 0.1106
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0057 0.0085 0.1106
Mycobacterium ulcerans hypothetical protein 0.0174 0.0483 0.8476
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0076 0.0149 0.0149
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.002 0.002
Echinococcus multilocularis PAK box P21 Rho binding 0.0322 0.0983 0.1101
Schistosoma mansoni serine/threonine protein kinase 0.0315 0.0961 0.1995
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0331 0.1013 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0036 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.005 0.0144
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0315 0.0961 0.1075
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.005 0.0144
Mycobacterium leprae putative cytochrome p450 0.0057 0.0085 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0069 0.0126 0.0141
Schistosoma mansoni hypothetical protein 0.0315 0.0961 0.1995
Schistosoma mansoni protein kinase 0.0391 0.1217 0.2528
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0057 0.0085 0.0506
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0076 0.0149 0.1154
Schistosoma mansoni hypothetical protein 0.0057 0.0085 0.0177
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0057 0.0085 0.0938
Schistosoma mansoni ap endonuclease 0.0042 0.0036 0.0074
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0083 0.0399
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0076 0.0149 0.0149
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.0339 0.0339
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0057 0.0085 0.0938
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0315 0.0961 0.1995
Leishmania major mitochondrial DNA polymerase beta 0.0331 0.1013 1
Echinococcus multilocularis mitogen activated protein kinase 0.0056 0.0083 0.0093
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0083 0.0482
Trichomonas vaginalis conserved hypothetical protein 0.0384 0.1194 0.9809
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0083 0.0172
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0083 0.0399
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0057 0.0085 0.1106
Loa Loa (eye worm) hypothetical protein 0.0054 0.0074 0.0074
Trichomonas vaginalis STE family protein kinase 0.0391 0.1217 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0391 0.1217 0.1363
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.2665 0.8932 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0156 0.0423 0.4172
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.298 1 1
Trypanosoma cruzi p21-activated kinase 3, putative 0.0076 0.0149 0.1154
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0036 0.004
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0057 0.0085 0.1106
Leishmania major cytochrome p450-like protein 0.0057 0.0085 0.0506
Schistosoma mansoni microtubule-associated protein tau 0.1451 0.4815 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0057 0.0085 0.1106
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.2665 0.8932 1
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0391 0.1217 0.1363
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0057 0.0085 0.0938
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0083 0.0399
Echinococcus granulosus cytochrome P450 2K1 0.0057 0.0085 0.0095
Entamoeba histolytica protein kinase, putative 0.0322 0.0983 0.802
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0057 0.0085 0.1106
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0391 0.1217 0.1363
Echinococcus multilocularis 0.0057 0.0085 0.0095
Toxoplasma gondii cytochrome p450 superfamily protein 0.0057 0.0085 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0331 0.1013 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0057 0.0085 0.0938
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.005 0.0144

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 36.4 ug hr ml-1 Area under the curve for fumarate salt was evaluated in F344 Rats. ChEMBL. 10956213

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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