Detailed information for compound 54297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.053 | Formula: C31H28ClN7O2
  • H donors: 0 H acceptors: 5 LogP: 3.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cc(c(nc1N1CCN(CC1)C(=O)C)COC(c1cncn1C)c1ccc(cc1)C#N)c1cccc(c1)Cl
  • InChi: 1S/C31H28ClN7O2/c1-21(40)38-10-12-39(13-11-38)31-25(17-34)15-27(24-4-3-5-26(32)14-24)28(36-31)19-41-30(29-18-35-20-37(29)2)23-8-6-22(16-33)7-9-23/h3-9,14-15,18,20,30H,10-13,19H2,1-2H3
  • InChiKey: NSUUDAUUQPVPAO-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

Species Target name Source Bibliographic reference
Bos taurus Protein farnesyltransferase Starlite/ChEMBL References
Homo sapiens protein geranylgeranyltransferase type I, beta subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) Get druggable targets OG5_129786 All targets in OG5_129786
Schistosoma japonicum ko:K05955 protein geranylgeranyltransferase type I, beta subunit [EC:2.5.1.59], putative Get druggable targets OG5_129786 All targets in OG5_129786
Cryptosporidium hominis chain B, structure of fpt bound to ggpp Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania major farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Neospora caninum protein farnesyltranstransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium knowlesi protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Cryptosporidium parvum protein geranyl-geranyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Entamoeba histolytica protein farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium falciparum protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania donovani farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium berghei protein farnesyltransferase subunit beta, putative Get druggable targets OG5_128081 All targets in OG5_128081
Theileria parva farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus multilocularis protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus granulosus geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium knowlesi conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus granulosus protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium vivax farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Plasmodium yoelii Prenyltransferase and squalene oxidase repeat, putative Get druggable targets OG5_128081 All targets in OG5_128081
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_129786 All targets in OG5_129786
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma brucei protein farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Plasmodium vivax conserved Plasmodium protein, unknown function Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, beta [EC:2.5.1.58], putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania braziliensis farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Entamoeba histolytica geranylgeranyl transferase beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Candida albicans beta subunit of C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) Get druggable targets OG5_129786 All targets in OG5_129786
Candida albicans similar to S. cerevisiae RAM1 (YDL090C) beta subunit of farnesyl transferase (Ram1p+Ram2p), involved in prenylation of RAS prote Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Giardia lamblia Prenyltransferase Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni protein farnesyltransferase subunit beta Get druggable targets OG5_128081 All targets in OG5_128081
Babesia bovis prenyltransferase and squalene oxidase repeat family protein Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania mexicana farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma cruzi protein farnesyltransferase, putative Get druggable targets OG5_128081 All targets in OG5_128081
Trypanosoma brucei gambiense protein farnesyltransferase beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
Leishmania infantum farnesyltransferase beta subunit Get druggable targets OG5_128081 All targets in OG5_128081
Schistosoma mansoni geranylgeranyl transferase type I beta subunit Get druggable targets OG5_129786 All targets in OG5_129786
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative Get druggable targets OG5_128081 All targets in OG5_128081
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein farnesyltransferase beta subunit protein geranylgeranyltransferase type I, beta subunit 377 aa 361 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis sodium-dependent high-affinity dicarboxylate transporter, putative 0.0107 0.2755 0.2552
Loa Loa (eye worm) glutamate receptor 0.0119 0.3318 0.313
Echinococcus multilocularis solute carrier family 13 0.0107 0.2755 0.2552
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0104 0.2613 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0146 0.4626 0.4475
Echinococcus multilocularis solute carrier family 13 0.0107 0.2755 0.2552
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0104 0.2613 0.2406
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0258 1 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.011 0.2925 0.5
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0258 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.2755 0.2552
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0104 0.2613 0.2406
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0104 0.2613 0.2406
Plasmodium vivax geranylgeranyltransferase, putative 0.0055 0.0273 0.1046
Trypanosoma cruzi protein farnesyltransferase, putative 0.0104 0.2613 0.8824
Echinococcus multilocularis solute carrier family 13 0.0107 0.2755 0.2552
Trypanosoma cruzi protein farnesyltransferase, putative 0.0104 0.2613 0.8824
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0104 0.2613 0.2406
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.2755 0.2552
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0258 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0258 1 1
Leishmania major lanosterol synthase, putative 0.0056 0.0312 0.0156
Loa Loa (eye worm) hypothetical protein 0.0146 0.4626 0.4475
Trypanosoma cruzi lanosterol synthase, putative 0.011 0.2925 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0104 0.2613 0.2406
Brugia malayi metabotropic glutamate receptor type 2 0.0058 0.0418 0.0149
Echinococcus granulosus solute carrier family 13 0.0107 0.2755 0.0468
Brugia malayi NaDC-2 0.0107 0.2755 0.2552
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0099 0.24 0.2186
Trichomonas vaginalis Inorganic phosphate transporter, putative 0.0107 0.2755 0.2552
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0104 0.2613 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0104 0.2613 0.2406
Schistosoma mansoni hypothetical protein 0.0059 0.0487 0.022
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0104 0.2613 0.2406
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0055 0.0273 0.1046
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0258 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.2755 0.2552
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.2755 0.2552
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.2755 0.2552
Trypanosoma cruzi lanosterol synthase, putative 0.011 0.2925 1
Trichomonas vaginalis Inorganic phosphate transporter, putative 0.0107 0.2755 0.2552
Leishmania major farnesyltransferase beta subunit 0.0104 0.2613 0.9427
Schistosoma mansoni metabotropic glutamate receptor 0.0058 0.0418 0.0149
Schistosoma mansoni sodium/dicarboxylate cotransporter-related 0.0107 0.2755 0.2552
Trypanosoma brucei lanosterol synthase 0.011 0.2925 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0104 0.2613 0.0281
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0258 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0104 0.2613 0.2406
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0104 0.2613 0.2406
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0104 0.2613 0.8824
Giardia lamblia Prenyltransferase 0.0104 0.2613 1
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0487 0.022
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0107 0.2786 0.2583
Echinococcus granulosus solute carrier family 13 0.0107 0.2755 0.0468
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0258 1 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0104 0.2613 0.2406
Schistosoma mansoni metabotropic glutamate receptor 0.0099 0.24 0.2186
Leishmania major sodium/sulphate symporter, putative 0.0107 0.2755 1
Echinococcus granulosus solute carrier family 13 0.0107 0.2755 0.0468
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0104 0.2613 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0146 0.4626 0.2929
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.2755 0.2552
Loa Loa (eye worm) hypothetical protein 0.0107 0.2755 0.2552
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0135 0.4094 0.3928
Brugia malayi Metabotropic glutamate receptor precursor. 0.0119 0.3318 0.313
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0104 0.2613 0.2406
Trypanosoma cruzi Low-affinity phosphate transporter PHO91 0.0059 0.0487 0.0805

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.4 nM Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line ChEMBL. 12699757
EC50 (functional) = 0.4 nM Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line ChEMBL. 12699757
F (ADMET) = 12 % Oral bioavailability in dog (dose 5 mg/kg) ChEMBL. 12699757
IC50 (binding) = 0.98 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine FTase ChEMBL. 12699757
IC50 (binding) = 0.98 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine FTase ChEMBL. 12699757
IC50 (binding) = 2100 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I ChEMBL. 12699757
IC50 (binding) = 2100 nM Inhibition of transfer of [3H]-FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I ChEMBL. 12699757

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 12699757

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.