Detailed information for compound 1050121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.025 | Formula: C22H31ClN4O3S
  • H donors: 1 H acceptors: 3 LogP: 3.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@H](N(C(=O)c1ccccc1)C1CCN(CC1)Cc1c[nH]cn1)C(=O)OC.Cl
  • InChi: 1S/C22H30N4O3S.ClH/c1-29-22(28)20(10-13-30-2)26(21(27)17-6-4-3-5-7-17)19-8-11-25(12-9-19)15-18-14-23-16-24-18;/h3-7,14,16,19-20H,8-13,15H2,1-2H3,(H,23,24);1H/t20-;/m0./s1
  • InChiKey: JCEDUDNOKPETJE-BDQAORGHSA-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 farnesyltransferase, CAAX box, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax prenyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Theileria parva hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Giardia lamblia Rab geranylgeranyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium berghei protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus granulosus protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium falciparum protein farnesyltransferase subunit alpha Get druggable targets OG5_128459 All targets in OG5_128459
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium knowlesi protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Neospora caninum hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Babesia bovis protein prenyltransferase alpha subunit repeat domain containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus multilocularis protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium hominis farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium parvum farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma mansoni protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, alpha [EC:2.5.1.58 2.5.1.59], putative Get druggable targets OG5_128459 All targets in OG5_128459
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
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0193 1 1
Toxoplasma gondii hypothetical protein 0.0143 0.6806 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0193 1 1
Plasmodium falciparum thioredoxin reductase 0.005 0.0899 0.0028
Brugia malayi MH2 domain containing protein 0.0127 0.581 0.581
Entamoeba histolytica hypothetical protein 0.0076 0.2526 0.181
Onchocerca volvulus 0.005 0.0873 0.5
Entamoeba histolytica hypothetical protein 0.0076 0.2526 0.181
Trypanosoma brucei trypanothione reductase 0.005 0.0899 1
Loa Loa (eye worm) glutathione reductase 0.005 0.0899 0.0899
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1723 0.1433
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0899 0.0028
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0899 0.0028
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0193 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.2526 0.2526
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.2526 0.181
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0143 0.6806 0.65
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1723 0.0931
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.005 0.0873 0.0873
Plasmodium vivax glutathione reductase, putative 0.005 0.0899 0.0028
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1723 0.0931
Loa Loa (eye worm) hypothetical protein 0.0193 1 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0899 0.0899
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.5025 0.8342
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0193 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1723 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1723 0.5
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.005 0.0873 0.0873
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1074 0.1074
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1723 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1074 0.1074
Echinococcus granulosus geminin 0.0181 0.9219 0.9145
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.581 0.581
Plasmodium falciparum glutathione reductase 0.005 0.0899 0.0028
Entamoeba histolytica hypothetical protein 0.0076 0.2526 0.181
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1723 0.1723
Schistosoma mansoni hypothetical protein 0.0181 0.9219 0.9219
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.5025 0.8342
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0193 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0193 1 1
Leishmania major trypanothione reductase 0.005 0.0899 0.0305
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0193 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0899 0.0028
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1723 0.1723
Schistosoma mansoni hypothetical protein 0.0076 0.2526 0.2526
Giardia lamblia Rab geranylgeranyltransferase 0.0193 1 1
Echinococcus multilocularis geminin 0.0181 0.9219 0.9145
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.5845 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1723 0.1666
Brugia malayi hypothetical protein 0.0076 0.2526 0.2526
Brugia malayi glutathione reductase 0.005 0.0899 0.0899
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1074 0.1074
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0899 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.5845 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.581 0.581
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.5025 0.8342
Entamoeba histolytica hypothetical protein 0.0076 0.2526 0.181
Schistosoma mansoni hypothetical protein 0.0181 0.9219 0.9219
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1723 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0193 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.2526 0.181
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.5845 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1074 0.1074
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.5025 0.8342
Brugia malayi Thioredoxin reductase 0.005 0.0899 0.0899
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 1 1
Toxoplasma gondii thioredoxin reductase 0.005 0.0899 0.0044
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.5025 0.8342
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.005 0.0873 0.0873
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.5845 1
Mycobacterium tuberculosis Probable reductase 0.0115 0.5025 0.8342

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16.2 uM Inhibition of Farnesyltransferase catalyzed transfer of the FPP moiety to dansyl-GCVLS ChEMBL. 11784157
IC50 (binding) > 100 uM Inhibition of Geranylgeranyl transferase type I (GGPT I) catalyzed transfer of GGPP to dansyl-GCVLL ChEMBL. 11784157

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.

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