Detailed information for compound 314015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.479 | Formula: C23H28N2O5
  • H donors: 2 H acceptors: 3 LogP: 4.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCc1ccc(cc1)c1cc2c(o1)nc(=O)n(c2)C1CC(C(O1)CO)O
  • InChi: 1S/C23H28N2O5/c1-2-3-4-5-6-15-7-9-16(10-8-15)19-11-17-13-25(23(28)24-22(17)30-19)21-12-18(27)20(14-26)29-21/h7-11,13,18,20-21,26-27H,2-6,12,14H2,1H3
  • InChiKey: JPXRLDXGFYDISB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus microtubule associated protein 2 0.0791 0.1252 0.6478
Trypanosoma brucei hypothetical protein, conserved 0.0307 0.0448 0.3477
Schistosoma mansoni tyrosine kinase 0.0356 0.0529 0.2703
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0157 0.0198 0.0153
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0157 0.0198 0.1041
Onchocerca volvulus 0.0307 0.0448 1
Echinococcus granulosus epidermal growth factor receptor 0.0663 0.1039 0.5336
Echinococcus multilocularis tumor protein p63 0.0336 0.0496 0.2417
Loa Loa (eye worm) TK/EGFR protein kinase 0.0663 0.1039 0.5449
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0307 0.0448 0.2158
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0307 0.0448 0.2158
Plasmodium falciparum protein farnesyltransferase subunit beta 0.058 0.0902 0.4115
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.1185 0.1907 1
Schistosoma mansoni hypothetical protein 0.0318 0.0466 0.2371
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0157 0.0198 0.0819
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.058 0.0902 0.4115
Loa Loa (eye worm) carbonic anhydrase 3 0.0588 0.0915 0.4797
Leishmania major geranylgeranyltransferase, putative 0.0157 0.0198 0.1755
Echinococcus granulosus carbonic anhydrase 0.0318 0.0466 0.2259
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1185 0.1907 1
Brugia malayi Protein kinase domain containing protein 0.0212 0.0289 0.1515
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0157 0.0198 0.0819
Loa Loa (eye worm) hypothetical protein 0.0157 0.0198 0.1041
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.058 0.0902 0.4115
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.6051 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.1185 0.1907 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.058 0.0902 0.9816
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.1185 0.1907 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0307 0.0448 0.3477
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0157 0.0198 0.0819
Brugia malayi Furin-like cysteine rich region family protein 0.0663 0.1039 0.5449
Leishmania major carbonic anhydrase-like protein 0.0588 0.0915 1
Giardia lamblia Rab geranylgeranyltransferase 0.0307 0.0448 0.1458
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0423 0.064 0.2583
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.0145 0.0532
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0157 0.0198 0.1041
Onchocerca volvulus 0.0271 0.0388 0.8613
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0307 0.0448 0.2347
Trypanosoma cruzi protein farnesyltransferase, putative 0.058 0.0902 0.9816
Toxoplasma gondii hypothetical protein 0.0878 0.1396 1
Loa Loa (eye worm) hypothetical protein 0.1185 0.1907 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0318 0.0466 0.2445
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.058 0.0902 0.4728
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.058 0.0902 0.4115
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0307 0.0448 0.2158
Schistosoma mansoni thyroid hormone receptor 0.0147 0.0181 0.086
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0588 0.0915 0.4746
Toxoplasma gondii hypothetical protein 0.0318 0.0466 0.2237
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0125 0.0145 0.0532
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.058 0.0902 0.4115
Echinococcus multilocularis insulin receptor 0.0212 0.0289 0.1306
Echinococcus granulosus tumor protein p63 0.0336 0.0496 0.2417
Schistosoma mansoni microtubule-associated protein tau 0.0791 0.1252 0.6529
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.0046 0.0145
Toxoplasma gondii hypothetical protein 0.0307 0.0448 0.2079
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.058 0.0902 0.4115
Loa Loa (eye worm) hypothetical protein 0.0157 0.0198 0.1041
Echinococcus granulosus carbonic anhydrase 0.0318 0.0466 0.2259
Schistosoma mansoni carbonic anhydrase-related 0.0318 0.0466 0.2371
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0878 0.1396 0.701
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0307 0.0448 0.2272
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0588 0.0915 0.4797
Loa Loa (eye worm) hypothetical protein 0.0318 0.0466 0.2445
Echinococcus granulosus carbonic anhydrase 0.0318 0.0466 0.2259
Schistosoma mansoni thyroid hormone receptor 0.0147 0.0181 0.086
Echinococcus granulosus carbonic anhydrase II 0.0588 0.0915 0.4668
Echinococcus multilocularis carbonic anhydrase 0.0318 0.0466 0.2259
Echinococcus granulosus protein farnesyltransferase subunit beta 0.058 0.0902 0.4598
Schistosoma mansoni tyrosine kinase 0.0663 0.1039 0.5404
Loa Loa (eye worm) hypothetical protein 0.0049 0.0019 0.0097
Schistosoma mansoni tyrosine kinase 0.0356 0.0529 0.2703
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0157 0.0198 0.1041
Schistosoma mansoni tyrosine kinase 0.0352 0.0523 0.267
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0307 0.0448 0.3477
Trichomonas vaginalis set domain proteins, putative 0.0271 0.0388 0.1109
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0307 0.0448 0.1458
Echinococcus multilocularis microtubule associated protein 2 0.0791 0.1252 0.6478
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.058 0.0902 0.4728
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.058 0.0902 0.4115
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.1185 0.1907 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0157 0.0198 0.0953
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0307 0.0448 0.4622
Leishmania major farnesyltransferase beta subunit 0.058 0.0902 0.9848
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0157 0.0198 0.0953
Schistosoma mansoni tyrosine kinase 0.0212 0.0289 0.1432
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0307 0.0448 0.3477
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0157 0.0198 0.0953
Trypanosoma cruzi hypothetical protein, conserved 0.0307 0.0448 0.3477
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0318 0.0466 0.2445
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0356 0.0529 0.2595
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0307 0.0448 0.3477
Trypanosoma brucei carbonic anhydrase-like protein 0.0588 0.0915 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.058 0.0902 0.9816
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.1185 0.1907 1
Schistosoma mansoni tyrosine kinase 0.0212 0.0289 0.1432
Loa Loa (eye worm) hypothetical protein 0.0318 0.0466 0.2445
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0318 0.0466 0.2445
Loa Loa (eye worm) hypothetical protein 0.0318 0.0466 0.2445
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0588 0.0915 1
Echinococcus multilocularis carbonic anhydrase 0.0318 0.0466 0.2259
Echinococcus multilocularis carbonic anhydrase 0.0318 0.0466 0.2259
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0307 0.0448 0.3477
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.0333 0.1747
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.058 0.0902 0.5871
Schistosoma mansoni carbonic anhydrase-related 0.0318 0.0466 0.2371
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.2984 0.49 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0663 0.1039 0.5336
Echinococcus multilocularis 0.0205 0.0278 0.1246
Schistosoma mansoni carbonic anhydrase-related 0.0318 0.0466 0.2371
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1185 0.1907 1
Schistosoma mansoni carbonic anhydrase 0.0318 0.0466 0.2371
Giardia lamblia Prenyltransferase 0.058 0.0902 0.4115
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0212 0.0289 0.1306
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0307 0.0448 0.2347
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0212 0.0289 0.1306
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.058 0.0902 0.4598
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0318 0.0466 0.2445
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.0046 0.0241
Giardia lamblia Rab geranylgeranyltransferase 0.1185 0.1907 1
Plasmodium falciparum carbonic anhydrase 0.0318 0.0466 0.1568
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.0039 0.0203
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0307 0.0448 0.1458
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0307 0.0448 0.3477
Loa Loa (eye worm) TK/INSR protein kinase 0.0212 0.0289 0.1515
Schistosoma mansoni tyrosine kinase 0.0352 0.0523 0.267
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0307 0.0448 0.2158
Echinococcus multilocularis epidermal growth factor receptor 0.0356 0.0529 0.2595
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0588 0.0915 0.4797
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.1185 0.1907 1
Schistosoma mansoni hypothetical protein 0.0125 0.0145 0.067
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.058 0.0902 0.4115
Plasmodium vivax farnesyltransferase beta subunit, putative 0.058 0.0902 0.4115
Echinococcus granulosus insulin receptor 0.0212 0.0289 0.1306
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0307 0.0448 0.1458
Trypanosoma cruzi hypothetical protein, conserved 0.0307 0.0448 0.3477
Echinococcus multilocularis carbonic anhydrase II 0.0588 0.0915 0.4668
Schistosoma mansoni tyrosine kinase 0.0352 0.0523 0.267
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0307 0.0448 0.1458
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0588 0.0915 0.4746
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0318 0.0466 0.2445
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1185 0.1907 1
Brugia malayi Pre-SET motif family protein 0.0238 0.0333 0.1747
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0318 0.0466 0.2445
Schistosoma mansoni protein farnesyltransferase subunit beta 0.058 0.0902 0.4676
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0588 0.0915 0.4797
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0588 0.0915 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1185 0.1907 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0147 0.0181 0.0726
Echinococcus granulosus epidermal growth factor receptor 0.0356 0.0529 0.2595
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.1185 0.1907 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 18 uM Cytotoxic concentration required to inhibit Hel cell growth by using DMSO as solvent ChEMBL. 15993062
clogP = 3.5 Calculated partition coefficient (clogP) ChEMBL. 15993062
EC50 (functional) = 0.0001 uM Effective concentration required to reduce Varicella ChEMBL. 15993062
EC50 (functional) = 0.0005 uM Effective concentration required to reduce Varicella ChEMBL. 15993062
EC50 (functional) > 5 uM Effective concentration required to reduce thymidine kinase-Varicella ChEMBL. 15993062
EC50 (functional) > 5 uM Effective concentration required to reduce thymidine kinase-Varicella ChEMBL. 15993062
MCC (functional) = 20 uM Minimal cytotoxic concentration required to alter microscopically detectable cell morphology ChEMBL. 15993062

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.