Detailed information for compound 653154

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.442 | Formula: C24H22N2O5
  • H donors: 1 H acceptors: 4 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1=C(C)N=C2C(=C(O)CCC2)C1c1ccc(cc1)[N+](=O)[O-])OCc1ccccc1
  • InChi: 1S/C24H22N2O5/c1-15-21(24(28)31-14-16-6-3-2-4-7-16)22(17-10-12-18(13-11-17)26(29)30)23-19(25-15)8-5-9-20(23)27/h2-4,6-7,10-13,22,27H,5,8-9,14H2,1H3
  • InChiKey: IIPHMDBBLYDIOT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0234 0.033
Schistosoma mansoni hypothetical protein 0.0035 0.0138 0.0127
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0113 0.0113
Onchocerca volvulus 0.0024 0.0091 0.0371
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0091 0.008
Brugia malayi Inositol-1 0.0037 0.0152 0.0152
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0264 0.0253
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0091 0.008
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0091 0.5697
Loa Loa (eye worm) hypothetical protein 0.0051 0.0212 0.0212
Echinococcus granulosus dihydrofolate reductase 0.2164 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1463 0.6754 1
Echinococcus multilocularis dnaJ subfamily B 0.0415 0.19 0.1891
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0053 0.0041
Brugia malayi MH1 domain containing protein 0.0009 0.0018 0.0018
Brugia malayi MH2 domain containing protein 0.0009 0.0018 0.0018
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2164 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0091 0.008
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0152 0.0208
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0011 0.0005
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0011 0.0026
Echinococcus granulosus GPCR family 2 0.0016 0.0052 0.0041
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0091 0.008
Echinococcus multilocularis GPCR, family 2 0.0016 0.0052 0.0041
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0018 0.0018
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0091 0.008
Brugia malayi CXXC zinc finger family protein 0.0029 0.0113 0.0113
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0053 0.0061
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0053 0.0061
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0018 0.0006
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0058 0.0051
Schistosoma mansoni smad1 5 8 and 0.0009 0.0018 0.0006
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0091 0.0085
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0152 0.1417
Onchocerca volvulus 0.0029 0.0113 0.0473
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0052 0.0052
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0053 0.0041
Brugia malayi MH2 domain containing protein 0.0125 0.0556 0.0556
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.1018 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0091 0.008
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0091 0.5697
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0091 0.008
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0018 0.0006
Schistosoma mansoni smad1 5 8 and 0.0009 0.0018 0.0006
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0152 0.0208
Loa Loa (eye worm) inositol-1 0.0037 0.0152 0.0152
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0011 0.0011
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0152 0.0208
Schistosoma mansoni dihydrofolate reductase 0.2164 1 1
Mycobacterium ulcerans thymidylate synthase 0.0472 0.2164 0.2155
Schistosoma mansoni inositol monophosphatase 0.0037 0.0152 0.014
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2164 1 1
Echinococcus multilocularis smad 0.0009 0.0018 0.0006
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0053 0.0061
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0091 0.008
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0152 0.0208
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0052 0.0041
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0011 0.0005
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0053 0.0041
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0138 0.0138
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0212 0.0212
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0053 0.0061
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1463 0.6754 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0091 0.0119
Loa Loa (eye worm) oxidoreductase 0.0007 0.0011 0.0011
Echinococcus granulosus microtubule associated protein 2 0.07 0.322 0.3212
Loa Loa (eye worm) Smad1 0.0009 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0024 0.0091 0.0091
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0091 0.008
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0018 0.0018
Loa Loa (eye worm) thymidylate synthase 0.0472 0.2164 0.2164
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0472 0.2164 0.2158
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0152 0.5
Brugia malayi MH2 domain containing protein 0.0009 0.0018 0.0018
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0212 0.0212
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0052 0.0052
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0063 0.0076
Loa Loa (eye worm) hypothetical protein 0.0016 0.0052 0.0052
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0091 0.0119
Brugia malayi thymidylate synthase 0.0472 0.2164 0.2164
Brugia malayi MH1 domain containing protein 0.0009 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0041
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1463 0.6754 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0011 0.0026
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0134 0.0127
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0152 0.1417
Schistosoma mansoni hypothetical protein 0.0172 0.0774 0.0764
Chlamydia trachomatis dihydrofolate reductase 0.2164 1 1
Echinococcus granulosus cpg binding protein 0.0031 0.0121 0.011
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0011 0.0005
Loa Loa (eye worm) hypothetical protein 0.0024 0.0091 0.0091
Echinococcus multilocularis cpg binding protein 0.0031 0.0121 0.011
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0011 0.0005
Echinococcus granulosus thymidylate synthase 0.0472 0.2164 0.2155
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0011 0.0011
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0091 0.0091
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0058 0.0051
Schistosoma mansoni smad1 5 8 and 0.0009 0.0018 0.0006
Mycobacterium tuberculosis Hypothetical protein 0.0224 0.1018 0.1012
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0063 0.0051
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0053 0.0061
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0058 0.0051
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.002 0.0009
Loa Loa (eye worm) hypothetical protein 0.0007 0.0011 0.0011
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0041
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0041
Schistosoma mansoni cpg binding protein 0.0031 0.0121 0.011
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0152 0.014
Schistosoma mansoni inositol monophosphatase 0.0037 0.0152 0.014
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0011 0.0005
Schistosoma mansoni hypothetical protein 0.0172 0.0774 0.0764
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0053 0.0041
Echinococcus granulosus dnaJ subfamily B 0.0415 0.19 0.1891
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.002 0.0009
Loa Loa (eye worm) hypothetical protein 0.0018 0.0063 0.0063
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0053 0.0041
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0011 0.0011
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0472 0.2164 0.2155
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0052 0.0041
Schistosoma mansoni hypothetical protein 0.0016 0.0052 0.0041
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0011 0.0005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0212 0.0212
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0063 0.0076
Loa Loa (eye worm) hypothetical protein 0.0018 0.0063 0.0063
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0053 0.0061
Loa Loa (eye worm) dihydrofolate reductase 0.2164 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0052 0.0041
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0058 0.0051
Echinococcus granulosus geminin 0.0172 0.0774 0.0764
Schistosoma mansoni microtubule-associated protein tau 0.07 0.322 0.3212
Onchocerca volvulus 0.0472 0.2164 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0011 0.0011
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0019 0.0019
Echinococcus multilocularis thymidylate synthase 0.0472 0.2164 0.2155
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1463 0.6754 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.2164 0.2155
Schistosoma mansoni cpg binding protein 0.0029 0.0113 0.0102
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0011 0.0011
Brugia malayi Smad1 0.0009 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0018 0.0063 0.0063
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0011 0.0005
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0053 0.0046
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1463 0.6754 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0152 0.0208
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0011 0.0005
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0152 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0011 0.0011
Brugia malayi isocitrate dehydrogenase 0.0016 0.0053 0.0053
Schistosoma mansoni cpg binding protein 0.0031 0.0121 0.011
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0091 0.5697
Brugia malayi Dihydrofolate reductase 0.2164 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0063 0.0063
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0091 0.0091
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0091 0.0091
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0018 0.0006
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0011 0.0011
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0011 0.0011
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0053 0.0061
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0018 0.0006
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0224 0.1018 0.1493
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0063 0.0056
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0018 0.0006
Brugia malayi hypothetical protein 0.0224 0.1018 0.1018
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0053 0.0041
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1463 0.6754 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0556 0.0556
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0011 0.0011
Echinococcus multilocularis dihydrofolate reductase 0.2164 1 1
Echinococcus multilocularis microtubule associated protein 2 0.07 0.322 0.3212
Echinococcus multilocularis geminin 0.0172 0.0774 0.0764
Loa Loa (eye worm) hypothetical protein 0.0024 0.0091 0.0091
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0091 0.0085
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0152 0.014
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0091 0.0119
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0152 0.1417
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0053 0.0041
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0053 0.0061
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0053 0.0053
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0052 0.0041
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0053 0.0061
Schistosoma mansoni hypothetical protein 0.0415 0.19 0.1891
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0556 0.0556
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0011 0.0005
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0011 0.0005
Echinococcus granulosus smad 0.0009 0.0018 0.0006
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0823 0.3788 0.3781
Echinococcus granulosus Smad4 0.0009 0.0018 0.0006
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0011 0.0005
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0152 0.014
Mycobacterium ulcerans hypothetical protein 0.0024 0.0091 0.008
Loa Loa (eye worm) hypothetical protein 0.0018 0.0063 0.0063
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2164 1 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0053 0.0053
Loa Loa (eye worm) histone methyltransferase 0.0009 0.002 0.002
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0134 0.0122
Schistosoma mansoni smad 0.0009 0.0018 0.0006
Loa Loa (eye worm) hypothetical protein 0.0035 0.0138 0.0138
Echinococcus multilocularis Smad4 0.0009 0.0018 0.0006
Schistosoma mansoni Smad4 0.0009 0.0018 0.0006

Activities

No activities found for this compound.

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

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.