Detailed information for compound 993856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.55 | Formula: C29H29FN2O4
  • H donors: 1 H acceptors: 2 LogP: 4.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)N[C@H]1CC=C[C@@H](N(C(=O)C1)Cc1ccc(cc1)F)c1ccc(cc1)OC
  • InChi: 1S/C29H29FN2O4/c1-35-25-14-8-21(9-15-25)27-5-3-4-24(31-29(34)22-10-16-26(36-2)17-11-22)18-28(33)32(27)19-20-6-12-23(30)13-7-20/h3,5-17,24,27H,4,18-19H2,1-2H3,(H,31,34)/b5-3-/t24-,27+/m0/s1
  • InChiKey: FZOLPFPFNCUAQJ-URLFGTHXSA-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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Echinococcus multilocularis neuropeptide s receptor 0.0447 1 1
Echinococcus multilocularis GPCR, family 2 0.0048 0.0235 0.0212
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0226 0.46 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0024 0.0043
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.2769 0.5176
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.0268 0.0245
Loa Loa (eye worm) hypothetical protein 0.0135 0.2374 0.4438
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0184 0.3579 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0223 0.0417
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0024 0.0043
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0184 0.3579 0.3564
Echinococcus granulosus neuropeptide receptor A26 0.0447 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.0268 0.4378
Echinococcus multilocularis neuropeptide receptor A26 0.0447 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0062 0.0581 0.0559
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0268 0.4378
Schistosoma mansoni hypothetical protein 0.0052 0.0345 0.0903
Schistosoma mansoni hypothetical protein 0.0103 0.1596 0.4422
Schistosoma mansoni hypothetical protein 0.0048 0.0235 0.0595
Schistosoma mansoni alpha-glucosidase 0.0152 0.2791 0.7782
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0177 0.3394 0.6345
Echinococcus multilocularis chromobox protein 1 0.0068 0.0735 0.0713
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0024 0.0043
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.0268 0.0245
Brugia malayi Muscleblind-like protein 0.0135 0.2374 0.4438
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0024 0.0043
Loa Loa (eye worm) hypothetical protein 0.0257 0.5349 1
Brugia malayi MAP kinase sur-1 0.0049 0.0268 0.0501
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0268 0.0483
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0062 0.0581 0.1568
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0268 0.0483
Loa Loa (eye worm) hypothetical protein 0.0135 0.2374 0.4438
Echinococcus granulosus chromobox protein 1 0.0068 0.0735 0.0713
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0062 0.0581 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0235 0.0212
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0024 0.0043
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.0268 0.4378
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.2769 0.5176
Loa Loa (eye worm) hypothetical protein 0.0151 0.2769 0.5176
Brugia malayi MH2 domain containing protein 0.0117 0.1928 0.3605
Echinococcus granulosus lysosomal alpha glucosidase 0.0177 0.3394 0.3378
Echinococcus granulosus Dipeptidyl peptidase 9 0.0062 0.0581 0.0559
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0024 0.0044
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.3394 0.3378
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0071 0.0128
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0024 0.0043
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0268 0.0686
Schistosoma mansoni hypothetical protein 0.0166 0.313 0.8736
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0345 0.0645
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0235 0.0212
Brugia malayi Glycosyl hydrolases family 31 protein 0.0177 0.3394 0.6345
Schistosoma mansoni chromobox protein 0.0068 0.0735 0.2
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0062 0.0581 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.1596 0.2984
Treponema pallidum fructose-bisphosphate aldolase 0.0265 0.5542 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0268 0.4378
Schistosoma mansoni hypothetical protein 0.0166 0.313 0.8736
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0024 0.0043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.2769 0.5176
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0235 0.044
Onchocerca volvulus 0.0102 0.1568 0.438
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0071 0.0128
Echinococcus granulosus survival motor neuron protein 1 0.0257 0.5349 0.5338
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1928 0.3605
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.0268 0.4378
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0265 0.5542 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.0268 0.0245
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.0268 0.0501
Echinococcus multilocularis chromobox protein 1 0.0068 0.0735 0.0713
Schistosoma mansoni chromobox protein 0.0068 0.0735 0.2
Echinococcus multilocularis geminin 0.0166 0.313 0.3114
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0184 0.3579 0.3564
Brugia malayi hypothetical protein 0.0047 0.0223 0.0417
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0735 0.1326
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0268 0.0483
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.3394 0.3378
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0062 0.0581 1
Schistosoma mansoni hypothetical protein 0.0048 0.0235 0.0595
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.1596 0.2984
Echinococcus multilocularis survival motor neuron protein 1 0.0257 0.5349 0.5338
Echinococcus granulosus muscleblind protein 0.0135 0.2374 0.2356
Schistosoma mansoni hypothetical protein 0.0048 0.0235 0.0595
Brugia malayi prolyl oligopeptidase family protein 0.0062 0.0581 0.1086
Brugia malayi Heterochromatin protein 1 0.0068 0.0735 0.1374
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0235 0.0212
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0129 0.2228 0.5
Onchocerca volvulus 0.0052 0.0345 0.0963
Echinococcus multilocularis muscleblind protein 0.0135 0.2374 0.2356
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0062 0.0581 0.1218
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0062 0.0581 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0235 0.044
Schistosoma mansoni survival motor neuron protein 0.0052 0.0345 0.0903
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0235 0.0212
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0024 0.0043
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0062 0.0581 1
Echinococcus granulosus GPCR family 2 0.0048 0.0235 0.0212
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0071 0.0199
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0129 0.2228 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0184 0.3579 0.6691
Trypanosoma brucei protein kinase, putative 0.0049 0.0268 0.4378
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.0268 0.0245
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0265 0.5542 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0265 0.5542 1
Echinococcus granulosus geminin 0.0166 0.313 0.3114
Schistosoma mansoni alpha-glucosidase 0.0152 0.2791 0.7782
Schistosoma mansoni hypothetical protein 0.0048 0.0235 0.0595
Echinococcus granulosus chromobox protein 1 0.0068 0.0735 0.0713
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.0268 0.0533
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.0268 0.4378
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0735 0.1374
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0268 0.0483
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0129 0.2228 0.5
Echinococcus multilocularis muscleblind protein 1 0.0135 0.2374 0.2356
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0235 0.044
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1928 0.3605
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0265 0.5542 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.0268 0.4378
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0235 0.044
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0184 0.3579 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0024 0.0043
Brugia malayi hypothetical protein 0.0257 0.5349 1
Brugia malayi prolyl oligopeptidase family protein 0.0184 0.3579 0.6691
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0024 0.0044
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0735 0.1326

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 25.2 uM Antiproliferative activity against mouse L1210 cells at day 4 by MTS/PMS assay ChEMBL. 18703334
IC50 (functional) = 40.1 uM Antiproliferative activity against human HL60 cells at day 4 by MTS/PMS assay ChEMBL. 18703334

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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