Detailed information for compound 1423802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.422 | Formula: C21H20N6O3
  • H donors: 1 H acceptors: 6 LogP: 2.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)N1CCC(CC1)c1nc(O)c2c(n1)n(nn2)Cc1ccco1
  • InChi: 1S/C21H20N6O3/c28-20-17-19(27(25-24-17)13-16-7-4-12-30-16)22-18(23-20)14-8-10-26(11-9-14)21(29)15-5-2-1-3-6-15/h1-7,12,14H,8-11,13H2,(H,22,23,28)
  • InChiKey: GMGADZFDJFYYLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0231 0.8007 0.799
Toxoplasma gondii hypothetical protein 0.0138 0.4651 0.4155
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0138 0.4651 0.3996
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0073 0.2265 0.2201
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0231 0.8007 0.799
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0231 0.8007 0.8007
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.0088 0.2836 0.0995
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0231 0.8007 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0231 0.8007 0.799
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0073 0.2265 0.2692
Trypanosoma brucei lanosterol synthase 0.0142 0.4789 0.5905
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0231 0.8007 1
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0088 0.2836 0.2777
Giardia lamblia Rab geranylgeranyltransferase 0.0088 0.2836 0.0995
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0073 0.2265 0.2201
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0211 0.7288 0.6956
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0286 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0211 0.7288 0.7265
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.0088 0.2836 0.3419
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0286 1 1
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0073 0.2265 0.2201
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0142 0.4789 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.015 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.2836 0.3419
Leishmania major geranylgeranyltransferase, putative 0.0088 0.2836 0.3419
Plasmodium vivax geranylgeranyltransferase, putative 0.0088 0.2836 0.0995
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0231 0.8007 0.7762
Plasmodium falciparum geranylgeranyltransferase, putative 0.0088 0.2836 0.0995
Brugia malayi Cytochrome P450 family protein 0.0014 0.015 0.0069
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0231 0.8007 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.015 0.0069
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0231 0.8007 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0073 0.2265 0.2692
Loa Loa (eye worm) hypothetical protein 0.0211 0.7288 0.7288
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0073 0.2265 0.2692
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0088 0.2836 0.0995
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0211 0.7288 0.7265
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.1194 0.1122
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0231 0.8007 0.7762
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.1338 0.1267
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0073 0.2265 0.2201
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0073 0.2265 0.1318
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0211 0.7288 0.6956
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0073 0.2265 0.2692
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0088 0.2836 0.0995
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.015 0.015
Onchocerca volvulus 0.0073 0.2265 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0142 0.4789 0.5905
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0211 0.7288 0.8748
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.2836 0.3419
Loa Loa (eye worm) hypothetical protein 0.0013 0.0082 0.0082
Leishmania major lanosterol synthase, putative 0.0054 0.1581 0.1822
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.1194 0.1122
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0211 0.7288 0.7265
Trypanosoma cruzi lanosterol synthase, putative 0.0142 0.4789 0.5905
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0286 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.2265 0.2692
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0142 0.4799 0.4413
Leishmania major farnesyltransferase beta subunit 0.0231 0.8007 1
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.1338 0.1267
Giardia lamblia Rab geranylgeranyltransferase 0.0211 0.7288 0.8748
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0286 1 1
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0073 0.2265 0.2201
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0211 0.7288 0.7265
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0073 0.2265 0.2265
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0088 0.2836 0.2777
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.2265 0.2692
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.0088 0.2836 0.3419
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0286 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0286 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0231 0.8007 0.7762
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0088 0.2836 0.1959
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0211 0.7288 0.6494
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0231 0.8007 0.7762
Trypanosoma cruzi protein farnesyltransferase, putative 0.0231 0.8007 1
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0231 0.8007 0.7423
Loa Loa (eye worm) hypothetical protein 0.0088 0.2836 0.2836
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0088 0.2836 0.1959
Loa Loa (eye worm) hypothetical protein 0.0037 0.0987 0.0987
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0286 1 1
Loa Loa (eye worm) CYP4Cod1 0.0014 0.015 0.015
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0231 0.8007 0.7762
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.015 0.015
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0231 0.8007 0.799
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0088 0.2836 0.0995
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0088 0.2836 0.0738
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0088 0.2836 0.2777
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0073 0.2265 0.2201
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0073 0.2265 0.2692
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0211 0.7288 0.6956
Loa Loa (eye worm) hypothetical protein 0.0088 0.2836 0.2836
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0073 0.2265 0.2692
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0211 0.7288 0.8748
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0231 0.8007 0.7762
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.2265 0.2692
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.1194 0.1122
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.1194 0.1194
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0073 0.2265 0.2692
Giardia lamblia Prenyltransferase 0.0231 0.8007 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0231 0.8007 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0211 0.7288 0.7288

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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