Detailed information for compound 592913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.266 | Formula: C20H18BrNO2
  • H donors: 1 H acceptors: 1 LogP: 4.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c(c2ccc(cc2)OCc2ccccc2)c(C)[nH]c(c1Br)C
  • InChi: 1S/C20H18BrNO2/c1-13-18(20(23)19(21)14(2)22-13)16-8-10-17(11-9-16)24-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,22,23)
  • InChiKey: JVHXGZWHYGQSAP-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
Giardia lamblia Kinase, PLK 0.0097 0.3381 0.5
Loa Loa (eye worm) RNA binding protein 0.0128 0.4836 0.885
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0527 0.109
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.111 0.2295
Brugia malayi beta-lactamase family protein 0.0037 0.0527 0.109
Leishmania major hypothetical protein, conserved 0.0037 0.0527 0.1559
Toxoplasma gondii ABC1 family protein 0.0037 0.0527 1
Echinococcus multilocularis serotonin receptor 0.0141 0.5464 0.7578
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.1052 0.184
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0527 0.0237
Brugia malayi beta-lactamase family protein 0.0037 0.0527 0.109
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4836 0.6693
Loa Loa (eye worm) hypothetical protein 0.0049 0.111 0.2031
Echinococcus granulosus geminin 0.0174 0.7042 1
Echinococcus multilocularis tar DNA binding protein 0.0128 0.4836 0.6613
Mycobacterium ulcerans hypothetical protein 0.0037 0.0527 0.5
Loa Loa (eye worm) beta-lactamase 0.0037 0.0527 0.0965
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0965
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0965
Loa Loa (eye worm) hypothetical protein 0.0141 0.5464 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.3381 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0369 0.0676
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0965
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0527 0.0237
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Brugia malayi RNA binding protein 0.0128 0.4836 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0527 0.5
Mycobacterium ulcerans beta-lactamase 0.0037 0.0527 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.3381 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0369 0.0763
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4836 0.6693
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.3381 0.6188
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.1052 0.184
Trypanosoma brucei polo-like protein kinase 0.0097 0.3381 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0141 0.5464 0.7635
Mycobacterium leprae Probable lipase LipE 0.0037 0.0527 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.3381 0.438
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0965
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Echinococcus granulosus tar DNA binding protein 0.0128 0.4836 0.6613
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.111 0.2295
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0965
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0965
Loa Loa (eye worm) hypothetical protein 0.0141 0.5464 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4836 0.6693
Schistosoma mansoni kinase 0.0049 0.1113 0.1115
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.3381 0.4514
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0527 0.1559
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0527 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.111 0.2031
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.3381 0.6992
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.4836 0.885
Echinococcus granulosus biogenic amine 5HT receptor 0.0141 0.5464 0.7578
Schistosoma mansoni hypothetical protein 0.0174 0.7042 1
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0527 0.1559
Echinococcus multilocularis geminin 0.0174 0.7042 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Brugia malayi beta-lactamase 0.0037 0.0527 0.109
Schistosoma mansoni hypothetical protein 0.0174 0.7042 1
Mycobacterium ulcerans lipase LipD 0.0037 0.0527 0.5
Echinococcus multilocularis serotonin receptor 0.0141 0.5464 0.7578
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.3381 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0527 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.4836 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Loa Loa (eye worm) TAR-binding protein 0.0128 0.4836 0.885
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0527 1
Brugia malayi TAR-binding protein 0.0128 0.4836 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0527 0.0965
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0527 0.1559
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4836 0.6693
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.3381 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.4836 0.6693
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.3381 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.3381 0.438
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.3381 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -2.04 % 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) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 1.22 % 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) = 5.62 % 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) = 19 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 96 % 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) = 97 % 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) = 19 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 97 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.55 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.27954 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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