Detailed information for compound 591522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.314 | Formula: C16H26BrN5O2
  • H donors: 2 H acceptors: 0 LogP: 3.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC(=N)N(C(N1)(C)C)OCCCOc1ccc(c(c1)C)C.Br
  • InChi: 1S/C16H25N5O2.BrH/c1-11-6-7-13(10-12(11)2)22-8-5-9-23-21-15(18)19-14(17)20-16(21,3)4;/h6-7,10H,5,8-9H2,1-4H3,(H4,17,18,19,20);1H
  • InChiKey: RNFUDAVBOMGZRH-UHFFFAOYSA-N  


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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 MH2 domain containing protein 0.0009 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.004 0.2575 0.4699
Loa Loa (eye worm) Smad1 0.0009 0.0316 0.0316
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.359 0.6812
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.359 0.6812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.359 0.6812
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.3948 0.3948
Schistosoma mansoni tar DNA-binding protein 0.0074 0.5122 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0981 0.0981
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.5122 0.5122
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0981 0.1384
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0981 0.0981
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.2575 0.2575
Schistosoma mansoni hypothetical protein 0.0018 0.0981 0.1384
Brugia malayi Smad1 0.0009 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0058 0.3948 0.3948
Schistosoma mansoni hypothetical protein 0.0018 0.0981 0.1384
Loa Loa (eye worm) TAR-binding protein 0.0074 0.5122 0.5122
Loa Loa (eye worm) RNA binding protein 0.0074 0.5122 0.5122
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0981 0.0981
Loa Loa (eye worm) transcription factor SMAD2 0.0139 1 1
Brugia malayi TAR-binding protein 0.0074 0.5122 0.5122
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.3948 0.3948
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0981 0.1384
Schistosoma mansoni hypothetical protein 0.0018 0.0981 0.1384
Brugia malayi MH1 domain containing protein 0.0009 0.0316 0.0316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.359 0.6812
Schistosoma mansoni hypothetical protein 0.0018 0.0981 0.1384
Echinococcus granulosus tar DNA binding protein 0.0074 0.5122 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.5122 1
Brugia malayi MH2 domain containing protein 0.0009 0.0316 0.0316
Schistosoma mansoni tar DNA-binding protein 0.0074 0.5122 1
Echinococcus granulosus GPCR family 2 0.0018 0.0981 0.1384
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0316 0.0316
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0981 0.1384
Brugia malayi RNA binding protein 0.0074 0.5122 0.5122
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.359 0.6812
Schistosoma mansoni tar DNA-binding protein 0.0074 0.5122 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0981 0.1384
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.359 0.6812
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.359 0.359
Echinococcus multilocularis tar DNA binding protein 0.0074 0.5122 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.359 0.359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.359 0.6812
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0981 0.0981
Echinococcus multilocularis GPCR, family 2 0.0018 0.0981 0.1384
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.3948 0.3948
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.5122 0.5122
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0316 0.0316
Brugia malayi MH1 domain containing protein 0.0009 0.0316 0.0316
Schistosoma mansoni tar DNA-binding protein 0.0074 0.5122 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2575 0.2575

Activities

Activity type Activity value Assay description Source 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) = 1.46 % 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) = 2.67 % 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) = 2.79 % 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) = 57 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 94 % 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) = 96 % 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) = 3.57 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 57 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 94 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 8.49 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.0032 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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