Detailed information for compound 599416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.639 | Formula: C32H34F3N5O3
  • H donors: 4 H acceptors: 5 LogP: 7.3 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Cc1cccc(c1)CNc1nc(C)cc(n1)N[C@H](C(=O)NCCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C30H33N5O.C2HF3O2/c1-22-10-9-15-26(18-22)21-32-30-33-23(2)19-28(35-30)34-27(20-25-13-7-4-8-14-25)29(36)31-17-16-24-11-5-3-6-12-24;3-2(4,5)1(6)7/h3-15,18-19,27H,16-17,20-21H2,1-2H3,(H,31,36)(H2,32,33,34,35);(H,6,7)/t27-;/m0./s1
  • InChiKey: YGLUCKVLPZUHPU-YCBFMBTMSA-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
Brugia malayi jmjC domain containing protein 0.0096 0.4766 1
Entamoeba histolytica hypothetical protein 0.0036 0.0473 0.5
Giardia lamblia PHD finger protein 15 0.0029 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0441 0.1625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.117 0.117
Loa Loa (eye worm) hypothetical protein 0.005 0.144 0.5311
Schistosoma mansoni hypothetical protein 0.017 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.144 0.3022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.117 0.117
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.2712 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.2712 0.2712
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.2712 0.2712
Echinococcus multilocularis geminin 0.017 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0441 0.0441
Schistosoma mansoni hypothetical protein 0.0036 0.0473 0.0473
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.117 0.4315
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0473 0.0473
Loa Loa (eye worm) hypothetical protein 0.0067 0.2712 1
Entamoeba histolytica hypothetical protein 0.0036 0.0473 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0473 0.0473
Echinococcus multilocularis acetylcholinesterase 0.0067 0.2712 0.2712
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0441 0.0441
Schistosoma mansoni hypothetical protein 0.0034 0.0322 0.0322
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.223 0.8224
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.117 0.117
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.144 0.3022
Brugia malayi Carboxylesterase family protein 0.0067 0.2712 0.5691
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0441 0.0441
Plasmodium falciparum phd finger protein, putative 0.0029 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0067 0.2712 0.2712
Brugia malayi Carboxylesterase family protein 0.0067 0.2712 0.5691
Plasmodium vivax hypothetical protein, conserved 0.0029 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.4766 0.4766
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.082 0.082
Echinococcus granulosus carboxylesterase 5A 0.0067 0.2712 0.2712
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.144 0.5311
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0473 0.0473
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.117 0.117
Loa Loa (eye worm) hypothetical protein 0.0034 0.0322 0.1186
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.005 0.1496 0.5518
Schistosoma mansoni hypothetical protein 0.017 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0322 0.0675
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.4766 0.4766
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.117 0.117
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.2712 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0473 0.5
Echinococcus multilocularis acetylcholinesterase 0.0067 0.2712 0.2712
Loa Loa (eye worm) carboxylesterase 0.0067 0.2712 1
Schistosoma mansoni jumonji domain containing protein 0.0076 0.3356 0.3356
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.117 0.117
Brugia malayi jmjC domain containing protein 0.0036 0.0441 0.0925
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.117 0.2455
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.2712 0.2712
Brugia malayi hypothetical protein 0.0036 0.0473 0.0993
Onchocerca volvulus Alhambra homolog 0.0029 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.117 0.117
Echinococcus granulosus jumonji domain containing protein 0.0041 0.082 0.082
Entamoeba histolytica hypothetical protein 0.0036 0.0473 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0.77 % 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) = 3.72 % 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) = 3.88 % 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) = 24 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 85 % 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) = 99 % 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) = 14.29 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) = 24 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 85 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 99 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.17 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.67303 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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