Detailed information for compound 421801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.525 | Formula: C29H24N4O5
  • H donors: 2 H acceptors: 6 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)NC1=CC(=O)c2c(C1=O)nc(cc2)c1nc(cc2c1[nH]c1c2cccc1)C(=O)OC1CCCCC1
  • InChi: 1S/C29H24N4O5/c1-15(34)30-22-14-24(35)18-11-12-21(32-26(18)28(22)36)27-25-19(17-9-5-6-10-20(17)31-25)13-23(33-27)29(37)38-16-7-3-2-4-8-16/h5-6,9-14,16,31H,2-4,7-8H2,1H3,(H,30,34)
  • InChiKey: HVOBSHUVFPNZRP-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
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0082 0.059 0.1708
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0082 0.059 0.0496
Plasmodium vivax farnesyltransferase beta subunit, putative 0.022 0.2654 1
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0082 0.059 0.1922
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0082 0.059 0.059
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.022 0.2654 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0082 0.059 0.1708
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.071 1 1
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.1514 0.1429
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0082 0.059 0.0496
Trichomonas vaginalis apoptosis inducing factor, putative 0.0049 0.0099 0.0373
Giardia lamblia Prenyltransferase 0.022 0.2654 1
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0082 0.059 0.059
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.022 0.2654 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Toxoplasma gondii metallo-beta-lactamase domain-containing protein 0.0049 0.0099 0.0373
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0377 0.5015 0.4965
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0049 0.0099 0.0099
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1708
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0082 0.059 0.0496
Toxoplasma gondii hypothetical protein 0.0082 0.059 0.2223
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1922
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1708
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0082 0.059 0.0496
Echinococcus granulosus ETHE1 protein 0.0049 0.0099 0.0099
Mycobacterium leprae conserved hypothetical protein 0.0049 0.0099 0.5
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.006 0.026 0.0163
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0049 0.0099 0.0099
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0186 0.215 0.2072
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.022 0.2654 0.2581
Mycobacterium ulcerans glyoxalase II, GloB 0.0049 0.0099 0.5
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.006 0.026 0.0631
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0082 0.059 0.059
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.006 0.026 0.0631
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0082 0.059 0.0496
Plasmodium vivax conserved Plasmodium protein, unknown function 0.016 0.1763 0.6643
Loa Loa (eye worm) hypothetical protein 0.0377 0.5015 0.4965
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0082 0.059 0.0496
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.006 0.026 0.0561
Plasmodium vivax geranylgeranyltransferase, putative 0.006 0.026 0.0981
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0082 0.059 0.1922
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.059 0.1708
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.022 0.2654 1
Loa Loa (eye worm) hypothetical protein 0.006 0.026 0.0163
Schistosoma mansoni peptidyl-glycine monooxygenase 0.071 1 1
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.006 0.026 0.0981
Leishmania major lanosterol synthase, putative 0.0181 0.2082 0.7761
Schistosoma mansoni protein farnesyltransferase subunit beta 0.022 0.2654 0.2581
Loa Loa (eye worm) hypothetical protein 0.0082 0.059 0.0496
Schistosoma mansoni peptidylglycine monooxygenase 0.0377 0.5015 0.4965
Loa Loa (eye worm) hypothetical protein 0.071 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.059 0.1708
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.071 1 1
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Treponema pallidum ribonuclease Z 0.0049 0.0099 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Trypanosoma brucei lanosterol synthase 0.0241 0.2973 1
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.006 0.026 0.0631
Trypanosoma cruzi protein farnesyltransferase, putative 0.022 0.2654 0.889
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Plasmodium falciparum protein farnesyltransferase subunit beta 0.022 0.2654 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.006 0.026 0.026
Chlamydia trachomatis ribonuclease Z 0.0049 0.0099 0.5
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0049 0.0099 0.0373
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.006 0.026 0.0163
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.022 0.2654 0.2581
Plasmodium falciparum geranylgeranyltransferase, putative 0.006 0.026 0.0631
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0082 0.059 0.2223
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0049 0.0099 0.0099
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Trypanosoma brucei protein farnesyltransferase beta subunit 0.022 0.2654 0.889
Trypanosoma cruzi lanosterol synthase, putative 0.0241 0.2973 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.022 0.2654 0.889
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0241 0.2973 1
Mycobacterium leprae conserved hypothetical protein 0.0049 0.0099 0.5
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.006 0.026 0.0163
Echinococcus granulosus zinc phosphodiesterase 0.0049 0.0099 0.0099
Plasmodium vivax unspecified product 0.0049 0.0099 0.0373
Loa Loa (eye worm) acetyltransferase 0.0143 0.1514 0.1429
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.026 0.0561
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.022 0.2654 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0082 0.059 0.1708
Wolbachia endosymbiont of Brugia malayi metallo-beta-lactamase superfamily hydrolase 0.0049 0.0099 0.5
Mycobacterium ulcerans hydrolase 0.0049 0.0099 0.5
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.006 0.026 0.0981
Echinococcus granulosus protein farnesyltransferase subunit beta 0.022 0.2654 0.2654
Mycobacterium leprae Beta-lactamase-like protein 0.0049 0.0099 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.1454 0.1454
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.006 0.026 0.0163
Mycobacterium ulcerans hydrolase 0.0049 0.0099 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.022 0.2654 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.006 0.026 0.0163
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.022 0.2654 1
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.022 0.2654 1
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.006 0.026 0.0163
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0049 0.0099 0.0373
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.026 0.0561
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.006 0.026 0.0561
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.006 0.026 0.0163
Trypanosoma cruzi lanosterol synthase, putative 0.0241 0.2973 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0082 0.059 0.0496
Mycobacterium ulcerans hydrolase 0.0049 0.0099 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Giardia lamblia Rab geranylgeranyltransferase 0.0082 0.059 0.1922
Leishmania major geranylgeranyltransferase, putative 0.006 0.026 0.0631
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.1514 0.1429
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1708
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Mycobacterium leprae POSSIBLE HYDROLASE 0.0049 0.0099 0.5
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0049 0.0099 0.0373
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.006 0.026 0.0981
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Giardia lamblia Rab geranylgeranyltransferase 0.0082 0.059 0.1922
Trypanosoma brucei hypothetical protein, conserved 0.0082 0.059 0.1708
Onchocerca volvulus 0.0082 0.059 1
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.022 0.2654 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Mycobacterium ulcerans Zn-dependent glyoxylase 0.0049 0.0099 0.5
Leishmania major farnesyltransferase beta subunit 0.022 0.2654 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.022 0.2654 0.2581
Giardia lamblia Rab geranylgeranyltransferase 0.006 0.026 0.0631
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.006 0.026 0.0163
Schistosoma mansoni dopamine-beta-monooxygenase 0.0377 0.5015 0.4965
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0082 0.059 0.0496
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0191 0.2234 0.2157
Loa Loa (eye worm) hypothetical protein 0.006 0.026 0.0163
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Mycobacterium ulcerans beta lactamase-like protein 0.0049 0.0099 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1922
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0082 0.059 0.0496
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0082 0.059 0.1922
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.1514 0.1429
Trichomonas vaginalis A-type flavoprotein 0.0049 0.0099 0.0373
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.006 0.026 0.0981
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.006 0.026 0.0981
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.006 0.026 0.0981

Activities

Activity type Activity value Assay description Source Reference
LC50 (ADMET) = 0.4 uM Cytotoxicity against rat K-ras transformed NRK K/1 cells after 5 days ChEMBL. 17035024
LC50 (ADMET) = 0.69 uM Cytotoxicity against rat H-ras transformed NRK H/1.2 cells after 5 days ChEMBL. 17035024
LC50 (ADMET) = 0.7 uM Cytotoxicity against rat NRK 52E cells after 5 days ChEMBL. 17035024
LC50 (ADMET) = 0.7 uM Cytotoxicity against rat N-ras transformed NRK N/4.2 cells after 5 days ChEMBL. 17035024
LC50 (ADMET) = 1 uM Cytotoxicity against mouse 3LL cells after 5 days ChEMBL. 17035024
Ratio (ADMET) = 0.7 Differential index, LC50 for rat NRK 52E cells to LC50 for mouse 3LL cells ChEMBL. 17035024
Ratio (ADMET) = 1 Differential index, LC50 for rat NRK 52E cells to LC50 for rat H-ras transformed NRK H/1.2 cells ChEMBL. 17035024
Ratio (ADMET) = 1 Differential index, LC50 for rat NRK 52E cells to LC50 for rat N-ras transformed NRK N/4.2 cells ChEMBL. 17035024
Ratio (ADMET) = 1.7 Differential index, LC50 for rat NRK 52E cells to LC50 for rat K-ras transformed NRK K/1 cells ChEMBL. 17035024

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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