Detailed information for compound 592599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.309 | Formula: C13H18N4
  • H donors: 2 H acceptors: 2 LogP: 2.88 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)ccc(c2C)C(C)(C)C
  • InChi: 1S/C13H18N4/c1-7-8(13(2,3)4)5-6-9-10(7)11(14)17-12(15)16-9/h5-6H,1-4H3,(H4,14,15,16,17)
  • InChiKey: POHPGWMAQZONDR-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
Echinococcus granulosus polycomb protein SCMH1 0.0054 0.0045 0.0069
Echinococcus multilocularis geminin 0.0358 0.4201 0.6425
Onchocerca volvulus 0.0108 0.078 0.2258
Trypanosoma cruzi Emopamil binding protein, putative 0.0292 0.33 0.33
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0292 0.33 0.33
Schistosoma mansoni sex comb on midleg homolog 0.0054 0.0045 0.0108
Loa Loa (eye worm) hypothetical protein 0.0062 0.0148 0.0148
Schistosoma mansoni myelin transcription factor 1 myt1 0.0062 0.0148 0.0352
Schistosoma mansoni hypothetical protein 0.0358 0.4201 1
Loa Loa (eye worm) MBCTL1 0.0062 0.0148 0.0148
Echinococcus granulosus histone acetyltransferase MYST2 0.0062 0.0148 0.0226
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0292 0.33 0.33
Loa Loa (eye worm) hypothetical protein 0.0529 0.6539 0.6539
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0108 0.078 0.078
Schistosoma mansoni survival motor neuron protein 0.0108 0.078 0.1858
Schistosoma mansoni hypothetical protein 0.0329 0.3806 0.906
Loa Loa (eye worm) hypothetical protein 0.04 0.4771 0.4771
Onchocerca volvulus 0.0292 0.33 1
Schistosoma mansoni hypothetical protein 0.0358 0.4201 1
Trypanosoma cruzi Emopamil binding protein, putative 0.0292 0.33 0.33
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0062 0.0148 0.0226
Echinococcus granulosus SAM and MBT domain containing protein 0.0054 0.0045 0.0069
Leishmania major C-8 sterol isomerase-like protein 0.0782 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0529 0.6539 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0782 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0529 0.6539 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0782 1 1
Echinococcus multilocularis polycomb protein SCMH1 0.0054 0.0045 0.0069
Echinococcus multilocularis histone acetyltransferase MYST2 0.0062 0.0148 0.0226
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0213 0.2223 0.3399
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0062 0.0148 0.0226
Loa Loa (eye worm) hypothetical protein 0.0054 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0782 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0054 0.0045 0.0108
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0054 0.0045 0.0108
Trypanosoma brucei Emopamil binding protein, putative 0.0292 0.33 0.33
Schistosoma mansoni hypothetical protein 0.0108 0.078 0.1858
Leishmania major hypothetical protein, conserved 0.0292 0.33 0.33
Brugia malayi hypothetical protein 0.0529 0.6539 0.6539
Brugia malayi mbt repeat family protein 0.0054 0.0045 0.0045
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0062 0.0148 0.0148
Echinococcus granulosus geminin 0.0358 0.4201 0.6425
Loa Loa (eye worm) mbt repeat family protein 0.0054 0.0045 0.0045
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0213 0.2223 0.3399
Echinococcus multilocularis SAM and MBT domain containing protein 0.0054 0.0045 0.0069
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0292 0.33 0.33
Brugia malayi mbt repeat family protein 0.0054 0.0045 0.0045

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 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 56.62 % 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) = 63.5 % 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) = 64.02 % 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) = 89 % 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) = 2.34 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -2 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = -1 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 89 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 8.06 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.00873 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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