Detailed information for compound 927459

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.643 | Formula: C31H36N4O2
  • H donors: 3 H acceptors: 3 LogP: 7.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1NC(=O)NNC(=O)c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)CC
  • InChi: 1S/C31H36N4O2/c1-3-22-8-7-9-23(4-2)28(22)33-30(37)35-34-29(36)27-15-25(24-10-5-6-11-26(24)32-27)31-16-19-12-20(17-31)14-21(13-19)18-31/h5-11,15,19-21H,3-4,12-14,16-18H2,1-2H3,(H,34,36)(H2,33,35,37)
  • InChiKey: PRPVMDQNLOOSBH-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
Onchocerca volvulus 0.0103 0.0439 0.1213
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1576 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.0815 0.2178
Brugia malayi Carboxylesterase family protein 0.0612 0.3743 1
Echinococcus granulosus neuroligin 0.0103 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0173 0.0894 0.0894
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.0815 0.0815
Brugia malayi Carboxylesterase family protein 0.0103 0.0439 0.1173
Mycobacterium tuberculosis Carboxylesterase LipT 0.0103 0.0439 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.0426 0.0426
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0068 0.0207 0.4707
Echinococcus granulosus glutamate receptor NMDA 0.0158 0.0794 0.0794
Brugia malayi Calcitonin receptor-like protein seb-1 0.0254 0.1415 0.3781
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.0107 0.5
Schistosoma mansoni hypothetical protein 0.008 0.0289 0.0289
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0107 1
Echinococcus granulosus microtubule associated protein 2 0.0684 0.4205 0.4205
Echinococcus multilocularis BC026374 protein (S09 family) 0.0103 0.0439 0.0439
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0103 0.0439 0.5
Onchocerca volvulus 0.0103 0.0439 0.1213
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0096 0.0389 0.0389
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0066 0.0066
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0101 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Schistosoma mansoni glutamate receptor kainate 0.008 0.029 0.029
Echinococcus multilocularis glutamate receptor 2 0.0066 0.0196 0.0196
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0101 0.0426 0.0426
Schistosoma mansoni glutamate receptor AMPA 0.008 0.029 0.029
Mycobacterium ulcerans carboxylesterase, LipT 0.0103 0.0439 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.0753 0.0753
Loa Loa (eye worm) carboxylesterase 0.0103 0.0439 0.0439
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0101 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0052 0.0107 0.0107
Echinococcus granulosus nmda type glutamate receptor 0.0188 0.0988 0.0988
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0103 0.0439 0.5
Brugia malayi Carboxylesterase family protein 0.0103 0.0439 0.1173
Schistosoma mansoni hypothetical protein 0.0173 0.0894 0.0894
Schistosoma mansoni glutamate receptor AMPA 0.008 0.029 0.029
Brugia malayi Melibiase family protein 0.0068 0.0207 0.0552
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0066 0.0066
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.0107 0.5
Schistosoma mansoni acetylcholinesterase 0.0103 0.0439 0.0439
Echinococcus multilocularis glutamate receptor NMDA 0.0158 0.0794 0.0794
Brugia malayi Carboxylesterase family protein 0.0103 0.0439 0.1173
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1576 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0684 0.4205 0.4205
Loa Loa (eye worm) carboxylesterase 0.0612 0.3743 0.3743
Schistosoma mansoni alpha-glucosidase 0.0139 0.0669 0.0669
Schistosoma mansoni gliotactin 0.0103 0.0439 0.0439
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0103 0.0439 0.0439
Echinococcus multilocularis acetylcholinesterase 0.0612 0.3743 0.3743
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Loa Loa (eye worm) glutamate receptor 1 0.008 0.029 0.029
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.0426 0.0426
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0612 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0068 0.0207 0.0207
Leishmania major hypothetical protein, conserved 0.0052 0.0107 1
Brugia malayi hypothetical protein 0.0103 0.0439 0.1173
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.0815 0.0815
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.0815 0.0815
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.0289 0.0289
Onchocerca volvulus 0.0152 0.0753 0.6993
Plasmodium falciparum ataxin-2 like protein, putative 0.0052 0.0107 0.5
Schistosoma mansoni hypothetical protein 0.0335 0.1945 0.1945
Schistosoma mansoni glutamate receptor NMDA 0.0254 0.1416 0.1416
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0612 0.3743 0.3743
Trichomonas vaginalis spcc417.12 protein, putative 0.0103 0.0439 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Echinococcus granulosus para nitrobenzyl esterase 0.0103 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0177 0.0916 0.0916
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.0107 0.2516
Loa Loa (eye worm) glutamate receptor 2 0.008 0.029 0.029
Brugia malayi Carboxylesterase family protein 0.0612 0.3743 1
Echinococcus multilocularis glutamate receptor 2 0.0096 0.0389 0.0389
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0103 0.0439 0.0439
Echinococcus multilocularis glutamate receptor 2 0.008 0.029 0.029
Echinococcus granulosus geminin 0.0335 0.1945 0.1945
Echinococcus multilocularis nmda type glutamate receptor 0.0188 0.0988 0.0988
Brugia malayi Latrophilin receptor protein 2 0.008 0.0289 0.0772
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0254 0.1415 0.1415
Toxoplasma gondii melibiase subfamily protein 0.0101 0.0426 1
Echinococcus multilocularis neuroligin 0.0103 0.0439 0.0439
Echinococcus granulosus BC026374 protein S09 family 0.0103 0.0439 0.0439
Loa Loa (eye worm) carboxylesterase 0.0103 0.0439 0.0439
Schistosoma mansoni neuroligin 3 (S09 family) 0.0103 0.0439 0.0439
Brugia malayi Carboxylesterase family protein 0.0103 0.0439 0.1173
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.0289 0.0772
Schistosoma mansoni glutamate receptor kainate 0.008 0.029 0.029
Brugia malayi Glutamate receptor 2 precursor 0.008 0.029 0.0775
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.0107 1
Schistosoma mansoni hypothetical protein 0.008 0.0289 0.0289
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0096 0.0389 0.0389
Echinococcus granulosus acetylcholinesterase 0.0612 0.3743 0.3743
Echinococcus multilocularis nmda type glutamate receptor 0.0173 0.0893 0.0893
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0066 0.0066
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.0289 0.0289
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0191 0.1009 0.1009
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0096 0.0389 0.0389
Echinococcus granulosus GPCR family 2 0.008 0.0289 0.0289
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.0916 1
Echinococcus granulosus carboxylesterase 5A 0.0612 0.3743 0.3743
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.0289 0.0289
Echinococcus multilocularis GPCR, family 2 0.008 0.0289 0.0289
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1576 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0096 0.0389 0.0389
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0207 0.0207
Schistosoma mansoni ATP-binding cassette transporter 0.008 0.029 0.029
Brugia malayi Glutamate receptor 1 precursor 0.008 0.029 0.0775
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0096 0.0389 0.0389
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.0815 0.0815
Schistosoma mansoni alpha-glucosidase 0.0139 0.0669 0.0669
Brugia malayi hypothetical protein 0.0152 0.0753 0.2011
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0068 0.0207 0.0207
Schistosoma mansoni microtubule-associated protein tau 0.0684 0.4205 0.4205
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.0439 0.0439
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0107 1
Loa Loa (eye worm) hypothetical protein 0.0612 0.3743 0.3743
Echinococcus multilocularis acetylcholinesterase 0.0612 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0254 0.1415 0.1415
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0103 0.0439 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0096 0.0389 0.0389
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0066 0.0176
Schistosoma mansoni hypothetical protein 0.0335 0.1945 0.1945
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0066 0.0066
Echinococcus multilocularis geminin 0.0335 0.1945 0.1945
Schistosoma mansoni glutamate receptor NMDA 0.0191 0.1009 0.1009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0066 0.0066
Brugia malayi hypothetical protein 0.0052 0.0107 0.0287
Onchocerca volvulus 0.0103 0.0439 0.1213
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0096 0.0389 0.0389
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0101 0.0426 0.0426
Schistosoma mansoni hypothetical protein 0.008 0.0289 0.0289
Echinococcus granulosus glutamate receptor 2 0.0066 0.0196 0.0196
Schistosoma mansoni hypothetical protein 0.008 0.0289 0.0289
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.0289 0.0289
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0254 0.1415 0.3781
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.0439 0.0439
Onchocerca volvulus 0.0103 0.0439 0.1213
Echinococcus multilocularis para nitrobenzyl esterase 0.0103 0.0439 0.0439
Schistosoma mansoni glutamate receptor kainate 0.008 0.029 0.029
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.0439 0.0439
Schistosoma mansoni BC026374 protein (S09 family) 0.0103 0.0439 0.0439
Echinococcus granulosus glutamate receptor 2 0.0096 0.0389 0.0389
Loa Loa (eye worm) acetylcholinesterase 1 0.0612 0.3743 0.3743
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0066 0.0066
Echinococcus granulosus glutamate NMDA receptor subunit 0.0191 0.1009 0.1009
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.0289 0.0289
Brugia malayi latrophilin 2 splice variant baaae 0.0173 0.0894 0.2388
Echinococcus multilocularis hormone sensitive lipase 0.1576 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0612 0.3743 0.3743
Brugia malayi N-terminal motif family protein 0.0177 0.0916 0.2446
Loa Loa (eye worm) hypothetical protein 0.1576 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0103 0.0439 0.0439
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0096 0.0389 0.0389
Onchocerca volvulus 0.0103 0.0439 0.1213
Echinococcus granulosus acetylcholinesterase 0.0612 0.3743 0.3743
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0066 0.0066
Echinococcus granulosus nmda type glutamate receptor 0.0173 0.0893 0.0893

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.47 Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay ChEMBL. 25089809
Inhibition (functional) = 27 % Antitubercular activity against Mycobacterium tuberculosis H37Rv strain at 6.25 ug/ml by microplate alamar blue assay ChEMBL. 25089809
MIC=>90 (functional) = 6.25 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay ChEMBL. 25089809

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

No literature references available for this target.

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