Detailed information for compound 600237

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.658 | Formula: C31H38N4O3
  • H donors: 3 H acceptors: 4 LogP: 5.13 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC[C@@H](C(=O)NC1CCCCC1)C[C@@H]([C@@H](NC(=O)c1ccc(cc1)n1cccn1)Cc1ccccc1)O
  • InChi: 1S/C31H38N4O3/c1-2-10-25(31(38)33-26-13-7-4-8-14-26)22-29(36)28(21-23-11-5-3-6-12-23)34-30(37)24-15-17-27(18-16-24)35-20-9-19-32-35/h2-3,5-6,9,11-12,15-20,25-26,28-29,36H,1,4,7-8,10,13-14,21-22H2,(H,33,38)(H,34,37)/t25-,28+,29+/m1/s1
  • InChiKey: JGAXRAGITJDFBM-IGBKUBFESA-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
Onchocerca volvulus 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0214 0.0271
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0558 0.077
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1001 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.4177 0.4525
Brugia malayi hypothetical protein 0.0025 0.1001 0.1001
Onchocerca volvulus 0.0019 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1001 0.5
Onchocerca volvulus 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Schistosoma mansoni zinc finger protein 0.0019 0.0024 0.003
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1001 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0019 0 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.7246 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.2968 0.4096
Onchocerca volvulus 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.923 1
Leishmania major hypothetical protein, conserved 0.0025 0.1001 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1001 0.5
Onchocerca volvulus 0.0019 0 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0558 0.0707
Onchocerca volvulus Neuropeptide F receptor homolog 0.0019 0 0.5
Echinococcus multilocularis zinc finger protein 0.0019 0.0024 0.0033
Onchocerca volvulus 0.0019 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.2968 0.4096
Loa Loa (eye worm) hypothetical protein 0.004 0.3833 0.4153
Onchocerca volvulus 0.0019 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.7246 1
Onchocerca volvulus 0.0019 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1001 0.5
Schistosoma mansoni bromodomain containing protein 0.0062 0.7891 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1001 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.3394 0.3394
Onchocerca volvulus 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Echinococcus granulosus zinc finger protein 0.0019 0.0024 0.0033
Loa Loa (eye worm) hypothetical protein 0.0025 0.1001 0.1085
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0558 0.077
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0214 0.0232
Onchocerca volvulus 0.0019 0 0.5
Onchocerca volvulus 0.0019 0 0.5
Brugia malayi PHD-finger family protein 0.0025 0.0984 0.0984
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1001 0.5
Onchocerca volvulus 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.3407 0.3691
Onchocerca volvulus 0.0019 0 0.5

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) = 1 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 1 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 9.59 % 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) = 9.63 % 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) = 9.73 % 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) = 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) = 0.75 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 1 % Percent inhibition of HepG2 growth (at 10 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) = 96 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.09 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.80981 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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