Detailed information for compound 595063

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.673 | Formula: C31H38N6O
  • H donors: 1 H acceptors: 2 LogP: 4.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1onc(c1CN1CCCN(CC1)c1ccc2c(c1)CCN(CC2)Cc1ccc(cc1)c1[nH]ccn1)C
  • InChi: 1S/C31H38N6O/c1-23-30(24(2)38-34-23)22-35-14-3-15-37(19-18-35)29-9-8-26-10-16-36(17-11-28(26)20-29)21-25-4-6-27(7-5-25)31-32-12-13-33-31/h4-9,12-13,20H,3,10-11,14-19,21-22H2,1-2H3,(H,32,33)
  • InChiKey: LXIQEFUKTIOSFC-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
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0065 0.1597 1
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0139 0.0265
Loa Loa (eye worm) hypothetical protein 0.0024 0.0139 0.0139
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0065 0.1597 0.1597
Brugia malayi Importin beta-1 subunit 0.0028 0.0266 0.0506
Plasmodium falciparum importin beta, putative 0.0028 0.0266 0.0506
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0166 0.5247 1
Leishmania major dihydroorotate dehydrogenase 0.0166 0.5247 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.0506
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0065 0.1597 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0266 0.0266
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0472
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0065 0.1597 0.1597
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0266 0.0506
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0065 0.1597 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0472
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0139 0.0265
Leishmania major importin beta-1 subunit, putative 0.0023 0.0075 0.0144
Brugia malayi RNA, U transporter 1 0.0079 0.2121 0.4042
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0075 0.0144
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0166 0.5247 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0139 0.0265
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0065 0.1597 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0166 0.5247 0.5247
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0166 0.5247 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.0166 0.5247 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0065 0.1597 0.1597
Entamoeba histolytica hypothetical protein 0.0023 0.0075 0.0472
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0166 0.5247 0.5
Echinococcus multilocularis snurportin 1 0.0297 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0065 0.1597 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0266 0.0266
Leishmania major hypothetical protein, conserved 0.0024 0.0139 0.0265
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0166 0.5247 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0266 0.0266
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0166 0.5247 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0166 0.5247 0.5
Schistosoma mansoni hypothetical protein 0.0297 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.0506
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0297 1 1
Schistosoma mansoni importin beta-1 0.0028 0.0266 0.0266
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0065 0.1597 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0065 0.1597 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0166 0.5247 1
Brugia malayi hypothetical protein 0.0024 0.0139 0.0265
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0166 0.5247 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0065 0.1597 0.3045
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0075 0.0472
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0065 0.1597 0.1597
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0166 0.5247 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0065 0.1597 0.3045
Plasmodium vivax importin-beta 2, putative 0.0028 0.0266 0.0506
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0166 0.5247 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0139 0.0265
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0139 0.0265
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0139 0.0265
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0166 0.5247 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0139 0.0265

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 1 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 1.29 % 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) = 1.65 % 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 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 3.6 % 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) = 39 % 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) = 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) = 4.2 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 1 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 39 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.06 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.86409 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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