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 brucei protein farnesyltransferase beta subunit 0.022 0.2654 0.889
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.1514 0.1429
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.006 0.026 0.0561
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0082 0.059 0.059
Schistosoma mansoni peptidylglycine monooxygenase 0.0377 0.5015 0.4965
Plasmodium falciparum protein farnesyltransferase subunit beta 0.022 0.2654 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.006 0.026 0.0981
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0049 0.0099 0.0373
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.022 0.2654 1
Mycobacterium ulcerans hydrolase 0.0049 0.0099 0.5
Mycobacterium ulcerans Zn-dependent glyoxylase 0.0049 0.0099 0.5
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0082 0.059 0.0496
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.006 0.026 0.0163
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.022 0.2654 1
Mycobacterium leprae conserved hypothetical protein 0.0049 0.0099 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.059 0.1708
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0082 0.059 0.1708
Schistosoma mansoni protein farnesyltransferase subunit beta 0.022 0.2654 0.2581
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0049 0.0099 0.0099
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.006 0.026 0.0981
Mycobacterium ulcerans hydrolase 0.0049 0.0099 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0186 0.215 0.2072
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.071 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0377 0.5015 0.4965
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0082 0.059 0.1922
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Mycobacterium leprae conserved hypothetical protein 0.0049 0.0099 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0241 0.2973 1
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0049 0.0099 0.0099
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Mycobacterium leprae POSSIBLE HYDROLASE 0.0049 0.0099 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.071 1 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0082 0.059 0.0496
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.006 0.026 0.0561
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Loa Loa (eye worm) acetyltransferase 0.0143 0.1514 0.1429
Wolbachia endosymbiont of Brugia malayi metallo-beta-lactamase superfamily hydrolase 0.0049 0.0099 0.5
Mycobacterium ulcerans beta lactamase-like protein 0.0049 0.0099 0.5
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.022 0.2654 0.2581
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.1514 0.1429
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
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
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0082 0.059 0.1708
Loa Loa (eye worm) hypothetical protein 0.006 0.026 0.0163
Giardia lamblia Rab geranylgeranyltransferase 0.0082 0.059 0.1922
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.022 0.2654 0.2581
Trypanosoma brucei lanosterol synthase 0.0241 0.2973 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.006 0.026 0.0163
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.022 0.2654 0.2581
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.006 0.026 0.0163
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0082 0.059 0.0496
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0082 0.059 0.1922
Giardia lamblia Prenyltransferase 0.022 0.2654 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.006 0.026 0.026
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1708
Trypanosoma brucei hypothetical protein, conserved 0.0082 0.059 0.1708
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.022 0.2654 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.022 0.2654 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.1454 0.1454
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0082 0.059 0.0496
Trichomonas vaginalis apoptosis inducing factor, putative 0.0049 0.0099 0.0373
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1922
Trypanosoma cruzi protein farnesyltransferase, putative 0.022 0.2654 0.889
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Plasmodium falciparum geranylgeranyltransferase, putative 0.006 0.026 0.0631
Toxoplasma gondii hypothetical protein 0.0082 0.059 0.2223
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.026 0.0561
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.006 0.026 0.0163
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0049 0.0099 0.0099
Treponema pallidum ribonuclease Z 0.0049 0.0099 0.5
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.006 0.026 0.0163
Mycobacterium leprae Beta-lactamase-like protein 0.0049 0.0099 0.5
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0099 0.0373
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.022 0.2654 1
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0082 0.059 0.059
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
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Mycobacterium ulcerans glyoxalase II, GloB 0.0049 0.0099 0.5
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1922
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.2223
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
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.022 0.2654 1
Trypanosoma cruzi hypothetical protein, conserved 0.006 0.026 0.0561
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
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.006 0.026 0.0981
Schistosoma mansoni dopamine-beta-monooxygenase 0.0377 0.5015 0.4965
Echinococcus granulosus zinc phosphodiesterase 0.0049 0.0099 0.0099
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.006 0.026 0.0981
Mycobacterium ulcerans hypothetical protein 0.0049 0.0099 0.5
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Plasmodium vivax geranylgeranyltransferase, putative 0.006 0.026 0.0981
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.1514 0.1429
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0082 0.059 0.1922
Plasmodium vivax farnesyltransferase beta subunit, putative 0.022 0.2654 1
Toxoplasma gondii metallo-beta-lactamase domain-containing protein 0.0049 0.0099 0.0373
Loa Loa (eye worm) hypothetical protein 0.071 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.026 0.0163
Onchocerca volvulus 0.0082 0.059 1
Plasmodium vivax unspecified product 0.0049 0.0099 0.0373
Trypanosoma cruzi lanosterol synthase, putative 0.0241 0.2973 1
Leishmania major lanosterol synthase, putative 0.0181 0.2082 0.7761
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.2223
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0082 0.059 0.0496
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1708
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0082 0.059 0.1708
Leishmania major farnesyltransferase beta subunit 0.022 0.2654 1
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0082 0.059 0.0496
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0049 0.0099 0.0373
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.006 0.026 0.0163
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.006 0.026 0.0631
Giardia lamblia Rab geranylgeranyltransferase 0.006 0.026 0.0631
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.059 0.1708
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0082 0.059 0.1708
Loa Loa (eye worm) hypothetical protein 0.0082 0.059 0.0496
Giardia lamblia Rab geranylgeranyltransferase 0.0082 0.059 0.1922
Trichomonas vaginalis beta lactamase domain, putative 0.0049 0.0099 0.0373
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0241 0.2973 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.022 0.2654 1
Mycobacterium ulcerans hydrolase 0.0049 0.0099 0.5
Leishmania major geranylgeranyltransferase, putative 0.006 0.026 0.0631
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.006 0.026 0.0981
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0049 0.0099 0.0373
Schistosoma mansoni peptidyl-glycine monooxygenase 0.071 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0191 0.2234 0.2157
Echinococcus granulosus protein farnesyltransferase subunit beta 0.022 0.2654 0.2654
Trichomonas vaginalis A-type flavoprotein 0.0049 0.0099 0.0373
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0082 0.059 0.0496
Plasmodium vivax conserved Plasmodium protein, unknown function 0.016 0.1763 0.6643
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0082 0.059 0.2223
Chlamydia trachomatis ribonuclease Z 0.0049 0.0099 0.5
Loa Loa (eye worm) hypothetical protein 0.0377 0.5015 0.4965
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.006 0.026 0.0981
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.006 0.026 0.0163
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.006 0.026 0.0163
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.022 0.2654 1

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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