Detailed information for compound 597622

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.608 | Formula: C31H32N4O8
  • H donors: 3 H acceptors: 7 LogP: 2.54 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(=O)O.COc1ccc(cc1OCCN(C)C)NC(=O)/C=C/c1ccc(cc1)c1ccc(cc1)c1noc(n1)C
  • InChi: 1S/C29H30N4O4.C2H2O4/c1-20-30-29(32-37-20)24-12-10-23(11-13-24)22-8-5-21(6-9-22)7-16-28(34)31-25-14-15-26(35-4)27(19-25)36-18-17-33(2)3;3-1(4)2(5)6/h5-16,19H,17-18H2,1-4H3,(H,31,34);(H,3,4)(H,5,6)/b16-7+;
  • InChiKey: TXOMKCRWQIPXCY-OYXUYBEVSA-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 0.013 0.4941 0.776
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.013 0.4941 0.7184
Loa Loa (eye worm) hypothetical protein 0.0069 0.1735 0.2725
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0061 0.135 0.1411
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Mycobacterium ulcerans lipase LipD 0.0036 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0061 0.135 0.1411
Schistosoma mansoni coup transcription factor 0.013 0.4941 0.7184
Brugia malayi nuclear hormone receptor family member odr-7 0.0061 0.135 0.1411
Echinococcus granulosus geminin 0.0167 0.6878 0.7184
Brugia malayi nuclear receptor NHR-88 0.0061 0.135 0.1411
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0061 0.135 0.1411
Brugia malayi nuclear receptor NHR-88 0.013 0.4941 0.5161
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0069 0.1735 0.2523
Echinococcus multilocularis thyroid hormone receptor alpha 0.013 0.4941 0.5161
Schistosoma mansoni retinoid-x-receptor (RXR) 0.013 0.4941 0.7184
Brugia malayi nuclear hormone receptor 0.013 0.4941 0.5161
Echinococcus multilocularis ecdysone induced protein 78C 0.013 0.4941 0.5161
Mycobacterium ulcerans beta-lactamase 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Schistosoma mansoni thyroid hormone receptor 0.013 0.4941 0.7184
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0061 0.135 0.1411
Loa Loa (eye worm) DR-78 0.0061 0.135 0.2121
Brugia malayi Nuclear hormone receptor family member nhr-1 0.013 0.4941 0.5161
Schistosoma mansoni nuclear hormone receptor 0.013 0.4941 0.7184
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Loa Loa (eye worm) steroid hormone receptor 0.013 0.4941 0.776
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.013 0.4941 0.5161
Onchocerca volvulus Protein ultraspiracle homolog 0.013 0.4941 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0061 0.135 0.1411
Trypanosoma brucei hypothetical protein, conserved 0.0036 0 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0069 0.1735 0.2725
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0061 0.135 0.1411
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.013 0.4941 0.5161
Onchocerca volvulus 0.0061 0.135 0.2733
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.013 0.4941 0.776
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0069 0.1735 0.2523
Brugia malayi hypothetical protein 0.0061 0.135 0.1411
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0069 0.1735 0.1812
Brugia malayi nuclear receptor RXR 0.0061 0.135 0.1411
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0219 0.9573 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.013 0.4941 0.5161
Toxoplasma gondii ABC1 family protein 0.0036 0 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0061 0.135 0.1411
Schistosoma mansoni nuclear hormone receptor 0.0061 0.135 0.1964
Brugia malayi orphan nuclear receptor NR2E1 0.0061 0.135 0.1411
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0061 0.135 0.1411
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.013 0.4941 0.776
Brugia malayi Nuclear hormone receptor family member nhr-41 0.013 0.4941 0.5161
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0714 0.1121
Schistosoma mansoni thyroid hormone receptor 0.013 0.4941 0.7184
Echinococcus granulosus nuclear receptor 2DBD gamma 0.013 0.4941 0.5161
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0061 0.135 0.1411
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.013 0.4941 0.776
Loa Loa (eye worm) hypothetical protein 0.0049 0.0714 0.1121
Onchocerca volvulus Bile acid receptor homolog 0.013 0.4941 1
Brugia malayi hypothetical protein 0.0069 0.1735 0.1812
Brugia malayi Nuclear hormone receptor family member nhr-40 0.013 0.4941 0.5161
Plasmodium vivax hypothetical protein, conserved 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Loa Loa (eye worm) nuclear hormone receptor 0.015 0.5983 0.9396
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.013 0.4941 0.776
Brugia malayi nuclear receptor RXR 0.0069 0.1735 0.1812
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.013 0.4941 0.776
Brugia malayi tailless protein 0.0061 0.135 0.1411
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.013 0.4941 1
Schistosoma mansoni nuclear receptor 0.0061 0.135 0.1964
Brugia malayi Steroid receptor seven-up type 2 0.0219 0.9573 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0061 0.135 0.1411
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Brugia malayi nuclear hormone receptor family member nhr-6 0.0061 0.135 0.1411
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.013 0.4941 0.5161
Brugia malayi conserved hypotetical protein 0.0061 0.135 0.1411
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0219 0.9573 1
Echinococcus granulosus nuclear receptor nhr 48 0.0061 0.135 0.1411
Schistosoma mansoni zinc finger protein 0.0061 0.135 0.1964
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Brugia malayi Nuclear hormone receptor family member nhr-3 0.013 0.4941 0.5161
Brugia malayi Nuclear hormone receptor E75 0.0061 0.135 0.1411
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Brugia malayi Nuclear hormone receptor family member nhr-49 0.013 0.4941 0.5161
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.1735 0.1812
Brugia malayi ecdysteroid receptor 0.013 0.4941 0.5161
Loa Loa (eye worm) hypothetical protein 0.0069 0.1735 0.2725
Leishmania major hypothetical protein, conserved 0.0036 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.013 0.4941 0.5161
Echinococcus granulosus Nuclear hormone receptor HR96 0.0061 0.135 0.1411
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Brugia malayi photoreceptor-specific nuclear receptor 0.013 0.4941 0.5161
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.013 0.4941 0.5161
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0069 0.1735 0.1812
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Echinococcus granulosus Nuclear hormone receptor HR96 0.0061 0.135 0.1411
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Echinococcus multilocularis FTZ F1 alpha 0.013 0.4941 0.5161
Brugia malayi Nuclear hormone receptor family member nhr-19 0.013 0.4941 0.5161
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.013 0.4941 0.7184
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0714 0.0745
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Onchocerca volvulus 0.013 0.4941 1
Mycobacterium ulcerans hypothetical protein 0.0036 0 0.5
Schistosoma mansoni nuclear receptor 0.0061 0.135 0.1964
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0714 0.0745
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.013 0.4941 0.7184
Echinococcus granulosus nuclear receptor 2DBD gamma 0.013 0.4941 0.5161
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0 0.5
Brugia malayi steroid hormone receptor 0.013 0.4941 0.5161
Brugia malayi Nuclear hormone receptor family member nhr-31 0.013 0.4941 0.5161
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.013 0.4941 0.5161
Loa Loa (eye worm) hypothetical protein 0.0158 0.6367 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.6878 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.013 0.4941 0.7184
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.013 0.4941 0.5161
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0061 0.135 0.1964
Schistosoma mansoni RAR-like nuclear receptor 0.013 0.4941 0.7184
Schistosoma mansoni Tr4/Tr2 (homologue) 0.013 0.4941 0.7184
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.013 0.4941 0.776
Loa Loa (eye worm) hypothetical protein 0.013 0.4941 0.776
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.1735 0.1812
Schistosoma mansoni nuclear hormone receptor 0.0061 0.135 0.1964
Echinococcus multilocularis geminin 0.0167 0.6878 0.7184
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.013 0.4941 0.5161
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.013 0.4941 0.5161
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.013 0.4941 0.5161
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Echinococcus multilocularis nuclear receptor nhr 48 0.0061 0.135 0.1411
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.013 0.4941 0.5161
Onchocerca volvulus 0.0061 0.135 0.2733
Brugia malayi Nuclear hormone receptor-like 1 0.013 0.4941 0.5161
Echinococcus granulosus ecdysone induced protein 78C 0.013 0.4941 0.5161
Loa Loa (eye worm) hypothetical protein 0.0069 0.1735 0.2725
Loa Loa (eye worm) nuclear receptor NHR-67 0.0061 0.135 0.2121
Loa Loa (eye worm) hypothetical protein 0.0069 0.1735 0.2725
Brugia malayi Nuclear hormone receptor family member nhr-25 0.013 0.4941 0.5161
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.013 0.4941 0.776
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Schistosoma mansoni steroid hormone receptor ad4bp 0.013 0.4941 0.7184
Brugia malayi nuclear receptor NHR-67 0.0061 0.135 0.1411
Loa Loa (eye worm) hypothetical protein 0.0061 0.135 0.2121
Echinococcus granulosus retinoic acid receptor rxr beta a 0.013 0.4941 0.5161
Trichomonas vaginalis esterase, putative 0.0036 0 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0061 0.135 0.1964
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0061 0.135 0.2733
Brugia malayi nuclear hormone receptor 0.0061 0.135 0.1411
Schistosoma mansoni nuclear receptor nhr-48 0.0061 0.135 0.1964
Brugia malayi Nuclear hormone receptor family member nhr-25 0.013 0.4941 0.5161
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0061 0.135 0.2733
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0061 0.135 0.2121
Brugia malayi Nuclear hormone receptor family member nhr-19 0.013 0.4941 0.5161
Schistosoma mansoni retinoic acid receptor RXR 0.013 0.4941 0.7184
Brugia malayi ecdysone receptor 0.0061 0.135 0.1411
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Brugia malayi hypothetical protein 0.0061 0.135 0.1411
Schistosoma mansoni hypothetical protein 0.0167 0.6878 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Brugia malayi hypothetical protein 0.0069 0.1735 0.1812

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -0.19 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 0.27 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.25 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 14 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 31 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 81 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 2.96 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -3 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 14 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 31 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 81 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.86 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.3681 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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