Detailed information for compound 223468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.454 | Formula: C24H22N4O7
  • H donors: 3 H acceptors: 5 LogP: 2.93 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(cc(c1)NC(=O)c1cccc(c1)[N+](=O)[O-])NC(=O)c1cc(N)cc(c1)OC
  • InChi: 1S/C24H22N4O7/c1-3-35-24(31)16-8-18(26-22(29)14-5-4-6-20(10-14)28(32)33)13-19(9-16)27-23(30)15-7-17(25)12-21(11-15)34-2/h4-13H,3,25H2,1-2H3,(H,26,29)(H,27,30)
  • InChiKey: KGKPAFSWOFVZLD-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) hypothetical protein 0.0287 0.892 0.9555
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.03 0.9333 0.5
Brugia malayi mbt repeat family protein 0.0053 0.104 0.0995
Echinococcus multilocularis chromobox protein 1 0.0077 0.1853 0.1985
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.03 0.9333 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0053 0.104 1
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.03 0.9333 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.083 0.3419
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.1484 0.159
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0968 0.0968
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.03 0.9333 0.5
Treponema pallidum lysophosphatidic acid acyltransferase 0.03 0.9333 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.083 0.6675
Loa Loa (eye worm) hypothetical protein 0.0034 0.0408 0.0397
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.1484 0.159
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.1211 0.1261
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1853 1
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.1853 0.1951
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1853 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0853 0.0876
Brugia malayi Bromodomain containing protein 0.0042 0.0692 0.0618
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0968 0.0999
Echinococcus granulosus Msx-like 0.0287 0.892 0.9557
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.006 0.1284 0.134
Brugia malayi Cytochrome P450 family protein 0.0058 0.1211 0.1181
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0124 0.0091
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0968 0.1037
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.03 0.9333 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0053 0.104 0.1114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0968 0.1037
Loa Loa (eye worm) hypothetical protein 0.0053 0.104 0.1077
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.1284 0.1284
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.1284 0.1376
Echinococcus multilocularis chromobox protein 1 0.0077 0.1853 0.1985
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.03 0.9333 1
Loa Loa (eye worm) mbt repeat family protein 0.0053 0.104 0.1077
Loa Loa (eye worm) hypothetical protein 0.0042 0.0695 0.0706
Echinococcus multilocularis SAM and MBT domain containing protein 0.0053 0.104 0.1114
Onchocerca volvulus 0.0053 0.104 1
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.03 0.9333 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.072 0.4939
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0968 0.1037
Schistosoma mansoni hypothetical protein 0.0023 0.0039 0.0039
Schistosoma mansoni chromobox protein 0.0077 0.1853 0.1853
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.011 0.0118
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.03 0.9333 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0207 0.6228 0.6673
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.03 0.9333 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0968 0.1037
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.1284 0.1376
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0968 0.0917
Brugia malayi PHD-finger family protein 0.0027 0.0197 0.008
Loa Loa (eye worm) hypothetical protein 0.0078 0.1892 0.1993
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.1284 0.126
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.03 0.9333 0.9333
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.072 0.2714
Brugia malayi Acyltransferase family protein 0.03 0.9333 1
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.104 0.104
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.03 0.9333 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0124 0.0091
Loa Loa (eye worm) MBCTL1 0.006 0.1284 0.134
Schistosoma mansoni chromobox protein 0.0077 0.1853 0.1853
Toxoplasma gondii acyltransferase domain-containing protein 0.03 0.9333 0.5
Brugia malayi chromobox protein homolog 3 0.0043 0.072 0.0648
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.1284 0.1376
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0605 0.0648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0968 0.0968
Loa Loa (eye worm) hypothetical protein 0.03 0.9333 1
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.03 0.9333 1
Loa Loa (eye worm) acyltransferase 0.03 0.9333 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0207 0.6228 0.6673
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.1284 0.1376
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.03 0.9333 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.03 0.9333 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.072 0.2714
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.03 0.9333 1
Schistosoma mansoni transcription factor 0.0287 0.892 0.892
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.104 0.104
Trichomonas vaginalis chromobox protein, putative 0.0046 0.083 0.3419
Brugia malayi mbt repeat family protein 0.0053 0.104 0.0995
Loa Loa (eye worm) hypothetical protein 0.0043 0.072 0.0733
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0968 0.0968
Loa Loa (eye worm) CYP4Cod1 0.0025 0.0124 0.0091
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.03 0.9333 1
Echinococcus granulosus chromobox protein 1 0.0077 0.1853 0.1985
Brugia malayi Heterochromatin protein 1 0.0077 0.1853 0.1878
Echinococcus granulosus SAM and MBT domain containing protein 0.0053 0.104 0.1114
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.03 0.9333 1
Loa Loa (eye worm) hypothetical protein 0.03 0.9333 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.011 0.0118
Loa Loa (eye worm) hypothetical protein 0.0045 0.0783 0.08
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.03 0.9333 0.5
Echinococcus multilocularis homeobox 0.0287 0.892 0.9557
Brugia malayi Bromodomain containing protein 0.0083 0.205 0.2092
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0605 0.0648
Toxoplasma gondii acyltransferase domain-containing protein 0.03 0.9333 0.5
Schistosoma mansoni bromodomain containing protein 0.007 0.1616 0.1616
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0053 0.104 0.104
Echinococcus granulosus polycomb protein SCMH1 0.0053 0.104 0.1114
Echinococcus granulosus chromobox protein 1 0.0077 0.1853 0.1985

Activities

Activity type Activity value Assay description Source Reference
Cleavage (functional) = 0 % Percent DNA cleavage induced by administering the compound (1.0 uM) within 12 hr to form RfIII DNA was determined by using phiX174 bacteriophage DNA ChEMBL. 11738560
Cleavage (functional) = 11 % Percent DNA cleavage induced by administering the compound (1.0 uM) within 12 hr to form RfI DNA was determined by using phiX174 bacteriophage DNA ChEMBL. 11738560
Cleavage (functional) = 89 % Percent DNA cleavage induced by administering the compound (1.0 uM) within 12 hr to form RfII DNA was determined by using phiX174 bacteriophage DNA ChEMBL. 11738560

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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