Detailed information for compound 1031006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.42 | Formula: C22H21N3O4
  • H donors: 0 H acceptors: 4 LogP: 4.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])OC(=O)/C=C/c1ccc(cc1)c1ccccc1
  • InChi: 1S/C22H21N3O4/c1-16(15-24-17(2)23-14-21(24)25(27)28)29-22(26)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3/b13-10+
  • InChiKey: HTSCERKQDUXGIR-JLHYYAGUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 3-oxoacyl-[acyl-carrier-protein] synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved hypothetical protein 3-oxoacyl-[acyl-carrier-protein] synthase III 317 aa 265 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi jmjC domain containing protein 0.001 0.0035 0.0115
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.2483 0.8211
Toxoplasma gondii histone lysine methyltransferase SET1 0.0035 0.0707 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0045 0.0989 0.3704
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1628 0.5382
Schistosoma mansoni ap endonuclease 0.0013 0.0133 0.0499
Loa Loa (eye worm) hypothetical protein 0.0051 0.1138 0.3762
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0013 0.0133 0.0426
Schistosoma mansoni hypothetical protein 0.0032 0.0635 0.2377
Loa Loa (eye worm) hypothetical protein 0.0101 0.2483 0.8211
Schistosoma mansoni protein phosphatase 2C 0.001 0.0035 0.013
Schistosoma mansoni ap endonuclease 0.0013 0.0133 0.0499
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1501 0.4963
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0738 0.2765
Echinococcus granulosus transient receptor potential gamma protein 0.0069 0.1608 0.6024
Treponema pallidum exodeoxyribonuclease (exoA) 0.0013 0.0133 0.5
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0038 0.0014
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1501 0.5623
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.2375 0.8896
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.2347 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1501 0.4963
Entamoeba histolytica fatty acid elongase, putative 0.005 0.1106 0.4396
Echinococcus multilocularis lysine specific demethylase 6a 0.001 0.0035 0.013
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.105 0.4142
Brugia malayi MH2 domain containing protein 0.0122 0.3024 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0882 0.3303
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0571 0.2141
Echinococcus multilocularis peregrin 0.003 0.0571 0.2141
Schistosoma mansoni hypothetical protein 0.0108 0.2669 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.016 0.0598
Loa Loa (eye worm) hypothetical protein 0.0011 0.0066 0.0218
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0011 0.0063 0.0235
Echinococcus granulosus tar DNA binding protein 0.0065 0.1501 0.5623
Echinococcus multilocularis transient receptor potential gamma protein 0.0069 0.1608 0.6024
Onchocerca volvulus Alhambra homolog 0.003 0.0571 0.1456
Echinococcus granulosus phd:f box containing protein 0.001 0.0035 0.013
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.2347 0.8791
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0115
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0013 0.0133 0.0499
Echinococcus multilocularis GPCR, family 2 0.0032 0.0635 0.2377
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3024 1
Brugia malayi Transient-receptor-potential like protein 0.0025 0.0459 0.1518
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0011 0.0068 0.0033
Plasmodium vivax hypothetical protein, conserved 0.0011 0.0068 0.0033
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.2347 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0066 0.1547 0.5795
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3024 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1608 0.5317
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0766 0.287
Schistosoma mansoni hypothetical protein 0.0032 0.0635 0.2377
Echinococcus granulosus short transient receptor potential channel 6 0.0045 0.0989 0.3704
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0039 0.0818 0.3064
Entamoeba histolytica fatty acid elongase, putative 0.005 0.1106 0.4396
Loa Loa (eye worm) hypothetical protein 0.0069 0.1628 0.5382
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0635 0.2098
Schistosoma mansoni transient receptor potential channel 0.0069 0.1608 0.6024
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.1415 0.468
Brugia malayi PHD-finger family protein 0.0011 0.0066 0.0218
Loa Loa (eye worm) hypothetical protein 0.0032 0.0635 0.2098
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0766 0.2533
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1501 0.4963
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1501 0.5623
Brugia malayi jmjC domain containing protein 0.001 0.0035 0.0115
Loa Loa (eye worm) hypothetical protein 0.0023 0.0398 0.1316
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.2347 0.8791
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0013 0.0133 0.0426
Schistosoma mansoni transient receptor potential channel 0.0045 0.0989 0.3704
Schistosoma mansoni hypothetical protein 0.0032 0.0635 0.2377
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.2347 1
Echinococcus granulosus lysine specific demethylase 6a 0.001 0.0035 0.013
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0571 0.2141
Loa Loa (eye worm) RNA binding protein 0.0065 0.1501 0.4963
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0766 0.287
Loa Loa (eye worm) jmjC domain-containing protein 0.001 0.0035 0.0115
Loa Loa (eye worm) hypothetical protein 0.0025 0.0459 0.1518
Schistosoma mansoni phosphatidylserine receptor 0.001 0.0035 0.013
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0635 0.2377
Toxoplasma gondii exonuclease III APE 0.0013 0.0133 0.1466
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0013 0.0133 0.0099
Echinococcus multilocularis short transient receptor potential channel 6 0.0045 0.0989 0.3704
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0635 0.2098
Echinococcus multilocularis jumonji domain containing 1A 0.001 0.0035 0.013
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0013 0.0133 0.0499
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.2347 1
Echinococcus granulosus GPCR family 2 0.0032 0.0635 0.2377
Echinococcus granulosus peregrin 0.003 0.0571 0.2141
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0635 0.2377
Brugia malayi jmjC domain containing protein 0.001 0.0035 0.0115
Echinococcus granulosus geminin 0.0108 0.2669 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0011 0.0063 0.0235
Brugia malayi jmjC domain containing protein 0.0037 0.0766 0.2533
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.105 0.4142
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0013 0.0133 0.0426
Echinococcus granulosus transient receptor potential ion channel A 0.0066 0.1547 0.5795
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1501 0.5623
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Schistosoma mansoni jumonji domain containing protein 0.001 0.0035 0.013
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0635 0.2098
Echinococcus granulosus JmjC domain containing protein 4 0.001 0.0035 0.013
Schistosoma mansoni transient receptor potential channel 0.0045 0.0989 0.3704
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.2347 0.776
Echinococcus multilocularis geminin 0.0108 0.2669 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0635 0.2377
Schistosoma mansoni hypothetical protein 0.0032 0.0635 0.2377
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1501 0.5623
Entamoeba histolytica fatty acid elongase, putative 0.005 0.1106 0.4396
Echinococcus multilocularis phd:f box containing protein 0.001 0.0035 0.013
Brugia malayi jmjC domain containing protein 0.001 0.0035 0.0115
Toxoplasma gondii PHD-finger domain-containing protein 0.001 0.0038 0.0048
Entamoeba histolytica fatty acid elongase, putative 0.005 0.1106 0.4396
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 1 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.001 0.0035 0.013
Schistosoma mansoni cpg binding protein 0.0019 0.0297 0.1111
Schistosoma mansoni jumonji domain containing protein 0.0077 0.1841 0.6897
Echinococcus granulosus jumonji domain containing 1A 0.001 0.0035 0.013
Loa Loa (eye worm) jmjC domain-containing protein 0.001 0.0035 0.0115
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.2483 0.8211
Loa Loa (eye worm) jmjC domain-containing protein 0.001 0.0035 0.0115
Echinococcus multilocularis JmjC domain containing protein 4 0.001 0.0035 0.013
Echinococcus granulosus cpg binding protein 0.0019 0.0297 0.1111
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1501 0.5623
Loa Loa (eye worm) hypothetical protein 0.0043 0.0928 0.3067
Brugia malayi RNA binding protein 0.0065 0.1501 0.4963
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0882 0.3303
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Echinococcus multilocularis cpg binding protein 0.0019 0.0297 0.1111
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0571 0.7983
Schistosoma mansoni cpg binding protein 0.0019 0.0297 0.1111
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0013 0.0133 0.0441
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.2483 0.8211
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.2347 0.776
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0038 0.0014
Schistosoma mansoni transient receptor potential channel 4 0.0069 0.1608 0.6024
Echinococcus granulosus TRP transient receptor potential channel 0.0025 0.0459 0.172
Schistosoma mansoni hypothetical protein 0.0108 0.2669 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.2347 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0571 0.1889
Echinococcus granulosus short transient receptor potential channel 6 0.0045 0.0989 0.3704
Brugia malayi exodeoxyribonuclease III family protein 0.0013 0.0133 0.0441
Loa Loa (eye worm) CXXC zinc finger family protein 0.0018 0.0269 0.0889
Brugia malayi F/Y-rich N-terminus family protein 0.0015 0.0188 0.062
Brugia malayi TAR-binding protein 0.0065 0.1501 0.4963
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1501 0.5623
Schistosoma mansoni kinase 0.0049 0.1084 0.4061
Giardia lamblia PHD finger protein 15 0.003 0.0571 0.1979
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.001 0.0038 0.0048
Schistosoma mansoni hypothetical protein 0.003 0.0571 0.2141
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0013 0.0133 0.0099
Brugia malayi PHD-finger family protein 0.003 0.0571 0.1889
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.2347 0.8791
Schistosoma mansoni hypothetical protein 0.001 0.0038 0.0142
Entamoeba histolytica fatty acid elongase, putative 0.005 0.1106 0.4396
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0766 0.287
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0635 0.2377
Brugia malayi AF-10 protein 0.001 0.0038 0.0125
Trypanosoma brucei polo-like protein kinase 0.0096 0.2347 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 1 1
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0025 0.0459 0.172
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0571 0.7983
Brugia malayi jmjC domain containing protein 0.0097 0.2375 0.7852
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Schistosoma mansoni hypothetical protein 0.0069 0.1628 0.6097
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0571 0.2141
Plasmodium vivax hypothetical protein, conserved 0.003 0.0571 0.0539
Brugia malayi CXXC zinc finger family protein 0.0018 0.0269 0.0889
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0013 0.0133 0.0426
Brugia malayi Bromodomain containing protein 0.003 0.0571 0.1889
Plasmodium falciparum phd finger protein, putative 0.003 0.0571 0.0539
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0571 0.1889
Giardia lamblia Kinase, PLK 0.0096 0.2347 1
Schistosoma mansoni cpg binding protein 0.0018 0.0269 0.1007
Schistosoma mansoni phd/f-box containing protein 0.001 0.0035 0.013
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.2347 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0035 0.0115
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.2375 0.8896

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.5 uM Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting ChEMBL. 21741250
Ki (binding) = 1.56 fmol Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting ChEMBL. 21741250
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against Escherichia coli ATCC35218 after 24 hrs by MTT assay ChEMBL. 21741250

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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