Detailed information for compound 596137

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.313 | Formula: C29H23BrCl2N2O5
  • H donors: 1 H acceptors: 4 LogP: 2.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)N1C(=O)C2C(C1=O)C1(N(C2c2ccc(c(c2)Cl)Cl)CC(C1)OCc1ccccc1)C(=O)O
  • InChi: 1S/C29H23BrCl2N2O5/c30-18-7-9-19(10-8-18)34-26(35)23-24(27(34)36)29(28(37)38)13-20(39-15-16-4-2-1-3-5-16)14-33(29)25(23)17-6-11-21(31)22(32)12-17/h1-12,20,23-25H,13-15H2,(H,37,38)
  • InChiKey: XLGYEYQAMCYTAF-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
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0028 0.0022 0.0238
Loa Loa (eye worm) hypothetical protein 0.0072 0.0461 0.22
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0044 0.0182 0.2018
Echinococcus granulosus Na:K ATPase alpha subunit 0.0117 0.0904 0.4056
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0229 0.2021 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0229 0.2021 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0044 0.0182 0.0218
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.1031 1 0.5
Onchocerca volvulus 0.0229 0.2021 1
Plasmodium vivax P-type ATPase4, putative 0.0044 0.0182 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0285 0.0765
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.0182 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0044 0.0182 0.0218
Echinococcus granulosus nervana 2 0.019 0.1627 0.7902
Echinococcus multilocularis nervana 2 0.019 0.1627 0.7902
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0101 0.0743 0.3608
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0044 0.0182 0.0218
Leishmania major calcium-transporting ATPase, putative 0.0044 0.0182 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0044 0.0182 0.0218
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0044 0.0182 1
Brugia malayi Membrane calcium atpase protein 3 0.0044 0.0182 0.2018
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0044 0.0182 0.0218
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0044 0.0182 0.0218
Schistosoma mansoni transmemberane protein 0.0229 0.2021 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.004 0.0141 0.7455
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0044 0.0182 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.019 0.1627 0.7902
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0044 0.0182 0.0218
Brugia malayi Na,K-ATPase alpha subunit 0.0117 0.0904 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0117 0.0904 0.4056
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0044 0.0182 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.004 0.0141 0.7455
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0044 0.0182 0.0218
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0044 0.0182 0.0218
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0044 0.0182 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0101 0.0743 0.822
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0229 0.2021 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0044 0.0182 1
Echinococcus granulosus nervana 2 0.0229 0.2021 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0904 0.4412
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.004 0.0141 0.7755
Toxoplasma gondii P-type ATPase4, putative 0.0044 0.0182 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.019 0.1627 0.7902
Trypanosoma brucei calcium-translocating P-type ATPase 0.0044 0.0182 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.1031 1 0.5
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0044 0.0182 0.0218
Loa Loa (eye worm) hypothetical protein 0.0091 0.0644 0.3112
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.1031 1 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.019 0.1627 0.7902
Echinococcus granulosus calcium transporting atpase 0.0044 0.0182 0.0218
Mycobacterium leprae Isocitrate lyase 0.0483 0.4549 0.4138
Plasmodium vivax calcium-transporting ATPase, putative 0.0044 0.0182 0.5
Echinococcus multilocularis nervana 2 0.0229 0.2021 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0141 0.06
Plasmodium falciparum calcium-transporting ATPase 0.0044 0.0182 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.2021 1
Echinococcus multilocularis nervana 2 0.0229 0.2021 1
Loa Loa (eye worm) hypothetical protein 0.0229 0.2021 1
Mycobacterium ulcerans isocitrate lyase Icl 0.1031 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.004 0.0141 0.7755
Trypanosoma cruzi Calcium ATPase SERCA-like 0.004 0.0141 0.7455
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0044 0.0182 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0044 0.0182 0.0218
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0113 0.0863 0.0693
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0285 0.0765
Echinococcus multilocularis nervana 2 0.019 0.1627 0.7902
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0229 0.2021 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0044 0.0182 1
Leishmania major calcium motive p-type ATPase, putative 0.0044 0.0182 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.0182 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.004 0.0141 0.7455
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0044 0.0182 0.0218
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.004 0.0141 0.7755
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0229 0.2021 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.019 0.1627 0.7902
Onchocerca volvulus 0.019 0.1627 0.6596
Schistosoma mansoni lipoxygenase 0.0055 0.0285 0.0765
Echinococcus granulosus nervana 2 0.0229 0.2021 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0229 0.2021 1
Leishmania major P-type ATPase, putative 0.0044 0.0182 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0117 0.0904 0.4056
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0117 0.0904 0.4056
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0229 0.2021 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0044 0.0182 0.0218
Echinococcus multilocularis calcium transporting atpase 0.0044 0.0182 0.0218
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0117 0.0904 0.4412
Mycobacterium ulcerans isocitrate lyase AceAb 0.1031 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.052 0.2491
Echinococcus granulosus nervana 2 0.019 0.1627 0.7902
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0117 0.0904 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.004 0.0141 0.7455
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0229 0.2021 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.004 0.0141 0.7455

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 2 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 3.46 % 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) = 4.62 % 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) = 4.75 % 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) = 86 % 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) = 100 % 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 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 2 % 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) = 86 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 104 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.47 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.33592 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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