Detailed information for compound 603657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.571 | Formula: C26H34N4O6
  • H donors: 2 H acceptors: 4 LogP: 2.44 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CNC(=O)N(Cc1ccccc1)CCN(C(=O)NCC(=O)OCC)Cc1ccccc1
  • InChi: 1S/C26H34N4O6/c1-3-35-23(31)17-27-25(33)29(19-21-11-7-5-8-12-21)15-16-30(20-22-13-9-6-10-14-22)26(34)28-18-24(32)36-4-2/h5-14H,3-4,15-20H2,1-2H3,(H,27,33)(H,28,34)
  • InChiKey: RVJAXJFXDJTZOW-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.5498 0.6179
Schistosoma mansoni hypothetical protein 0.005 0.1597 0.1775
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.6184 0.6953
Schistosoma mansoni hypothetical protein 0.005 0.1597 0.1775
Brugia malayi hypothetical protein 0.0038 0.108 0.1192
Echinococcus multilocularis GPCR, family 2 0.005 0.1597 0.2878
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0801 0.0876
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0025 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.108 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0134 0.5184 0.9427
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.476 0.8653
Loa Loa (eye worm) hypothetical protein 0.0013 0.0021 0.0023
Brugia malayi glutathione reductase 0.0037 0.1063 0.1172
Echinococcus multilocularis lamin 0.0027 0.0607 0.107
Schistosoma mansoni lamin 0.0027 0.0607 0.0657
Loa Loa (eye worm) hypothetical protein 0.0031 0.0801 0.0901
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2163 0.2414
Plasmodium falciparum glutathione reductase 0.0037 0.1063 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.3097 0.8837
Brugia malayi Ets-domain containing protein 0.0073 0.2573 0.2877
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0142 0.5498 0.6189
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0607 0.0657
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2163 0.2435
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.1597 0.2878
Loa Loa (eye worm) hypothetical protein 0.0026 0.0586 0.066
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0142 0.5498 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0142 0.5498 0.6179
Schistosoma mansoni lamin 0.0027 0.0607 0.0657
Schistosoma mansoni ets-related 0.0222 0.8883 1
Schistosoma mansoni hypothetical protein 0.0124 0.476 0.5346
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.476 0.8653
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.3502 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2163 0.2414
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0025 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.1597 0.2878
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.1063 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0801 0.7478
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0142 0.5498 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.1597 0.2878
Schistosoma mansoni hypothetical protein 0.0038 0.108 0.1192
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0025 0.0007
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2163 0.2435
Schistosoma mansoni thyroid hormone receptor 0.0134 0.5184 0.5825
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.3097 0.8837
Brugia malayi Pre-SET motif family protein 0.0218 0.8722 0.9819
Brugia malayi RNA binding protein 0.0063 0.2163 0.2414
Loa Loa (eye worm) glutathione reductase 0.0037 0.1063 0.1196
Echinococcus granulosus lamin 0.0027 0.0607 0.107
Trichomonas vaginalis set domain proteins, putative 0.0248 1 1
Mycobacterium tuberculosis Probable reductase 0.0085 0.3097 0.8837
Loa Loa (eye worm) fli-1 protein 0.0222 0.8883 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.1597 0.1798
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4487 0.5051
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0801 0.0876
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2163 0.2414
Schistosoma mansoni gabp alpha 0.0073 0.2573 0.2877
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0142 0.5498 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.2573 0.2897
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0025 0.0007
Echinococcus granulosus intermediate filament protein 0.0027 0.0607 0.107
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.1063 0.1196
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.3502 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.8722 0.9819
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2163 0.2414
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.1597 0.2878
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.1597 0.1775
Trypanosoma brucei trypanothione reductase 0.0037 0.1063 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0.0025 0.5
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.2573 0.466
Loa Loa (eye worm) hypothetical protein 0.0062 0.2124 0.2391
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.6184 0.6953
Brugia malayi Pre-SET motif family protein 0.0031 0.0801 0.0876
Echinococcus granulosus tar DNA binding protein 0.0063 0.2163 0.3911
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.5498 0.6179
Schistosoma mansoni intermediate filament proteins 0.0027 0.0607 0.0657
Schistosoma mansoni hypothetical protein 0.0108 0.4061 0.4557
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0801 0.1424
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.108 0.1192
Loa Loa (eye worm) hypothetical protein 0.0027 0.0607 0.0683
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2163 0.2414
Plasmodium falciparum thioredoxin reductase 0.0037 0.1063 1
Toxoplasma gondii thioredoxin reductase 0.0037 0.1063 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.3097 0.8837
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0801 0.0876
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.3502 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0.0025 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0801 0.0876
Schistosoma mansoni thyroid hormone receptor 0.0134 0.5184 0.5825
Loa Loa (eye worm) RNA binding protein 0.0063 0.2163 0.2435
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0081 0.0063
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.2573 0.466
Brugia malayi Latrophilin receptor protein 2 0.005 0.1597 0.1775
Loa Loa (eye worm) hypothetical protein 0.0158 0.6184 0.6962
Echinococcus multilocularis lamin dm0 0.0027 0.0607 0.107
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.3097 0.8837
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0081 0.0091
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0.0025 0.5
Brugia malayi Ets-domain containing protein 0.0073 0.2573 0.2877
Schistosoma mansoni hypothetical protein 0.005 0.1597 0.1775
Loa Loa (eye worm) hypothetical protein 0.0108 0.4061 0.4572
Plasmodium vivax SET domain protein, putative 0.0031 0.0801 0.7478
Brugia malayi TAR-binding protein 0.0063 0.2163 0.2414
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0752 0.1335
Entamoeba histolytica hypothetical protein 0.0038 0.108 0.5
Schistosoma mansoni hypothetical protein 0.005 0.1597 0.1775
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0142 0.5498 0.6179
Entamoeba histolytica hypothetical protein 0.0038 0.108 0.5
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2163 0.3911
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.1084 0.1941
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.108 0.1935
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.1063 1
Echinococcus granulosus lamin dm0 0.0027 0.0607 0.107
Loa Loa (eye worm) hypothetical protein 0.005 0.1597 0.1798
Treponema pallidum NADH oxidase 0.0013 0.0025 0.5
Onchocerca volvulus 0.0031 0.0801 0.0207
Brugia malayi intermediate filament protein 0.0027 0.0607 0.0657
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2163 0.2414
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0607 0.0683
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0.0025 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.3502 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.1063 0.2985
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0801 0.1424
Echinococcus multilocularis musashi 0.0027 0.0607 0.107
Plasmodium vivax glutathione reductase, putative 0.0037 0.1063 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0801 0.1424
Leishmania major trypanothione reductase 0.0037 0.1063 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.3097 0.8837
Brugia malayi Fli-1 protein 0.0222 0.8883 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0142 0.5498 1
Echinococcus granulosus GPCR family 2 0.005 0.1597 0.2878
Brugia malayi MH2 domain containing protein 0.0118 0.4487 0.5037
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4487 0.5051
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.6184 0.6962
Brugia malayi Thioredoxin reductase 0.0037 0.1063 0.1172
Entamoeba histolytica hypothetical protein 0.0038 0.108 0.5
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0607 0.0683
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.1084 0.1941
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.4061 0.4557
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0.0025 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.108 0.1935

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % 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) = 0.94 % 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) = 1.35 % 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) = 2.07 % 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) = 5 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 9 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 98 % 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) = 0.73 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -1 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 9 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.11 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.76928 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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