Detailed information for compound 1586997

Basic information

Technical information
  • TDR Targets ID: 1586997
  • Name: (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoro methyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroi soquinoline-8-carboxamide
  • MW: 428.876 | Formula: C21H24ClF3N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1CC[C@@H]2[C@H](C1=O)[C@@H](CC=C2)C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C21H24ClF3N2O2/c1-2-3-10-27-11-9-13-5-4-6-15(18(13)20(27)29)19(28)26-14-7-8-17(22)16(12-14)21(23,24)25/h4-5,7-8,12-13,15,18H,2-3,6,9-11H2,1H3,(H,26,28)/t13-,15-,18+/m1/s1
  • InChiKey: XMWXHLFPBITOEW-SIIHOXLZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4aS,8R,8aS)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-keto-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

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
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.402 0.402
Loa Loa (eye worm) TAR-binding protein 0.0076 0.402 0.402
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0163 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0022 0.0273 0.0273
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0062 0.3033 0.3033
Echinococcus granulosus voltage gated potassium channel 0.0022 0.0273 0.0273
Echinococcus granulosus tar DNA binding protein 0.0076 0.402 0.402
Leishmania major p450 reductase, putative 0.0163 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.402 0.402
Plasmodium falciparum nitric oxide synthase, putative 0.0163 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0163 1 1
Giardia lamblia Hypothetical protein 0.0144 0.8717 1
Brugia malayi flavodoxin family protein 0.0062 0.3033 0.3033
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0163 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0163 1 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0038 0.0038
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0144 0.8717 0.8159
Brugia malayi RNA binding protein 0.0076 0.402 0.402
Plasmodium vivax flavodoxin domain containing protein 0.0144 0.8717 0.8717
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.289 0.289
Echinococcus granulosus methionine synthase reductase 0.0101 0.5684 0.5684
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0022 0.0273 0.0273
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0163 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0163 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0019 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0273 0.0273
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0038 0.0038
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.3033 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0038 0.0038
Schistosoma mansoni tar DNA-binding protein 0.0076 0.402 0.402
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0077 0.4089 0.4089
Leishmania major cytochrome P450 reductase, putative 0.0144 0.8717 0.8717
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.289 0.289
Loa Loa (eye worm) hypothetical protein 0.0067 0.3379 0.3379
Loa Loa (eye worm) hypothetical protein 0.006 0.289 0.289
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.402 0.402
Loa Loa (eye worm) RNA binding protein 0.0076 0.402 0.402
Brugia malayi MH2 domain containing protein 0.0144 0.871 0.871
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.289 0.289
Giardia lamblia Nitric oxide synthase, inducible 0.0144 0.8717 1
Schistosoma mansoni hypothetical protein 0.0019 0.0038 0.0038
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0163 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0081 0.4316 0.4316
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0101 0.5684 0.5684
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0163 1 1
Brugia malayi FAD binding domain containing protein 0.0101 0.5684 0.5684
Brugia malayi FAD binding domain containing protein 0.0163 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0163 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0163 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0062 0.3033 0.3033
Leishmania major hypothetical protein, conserved 0.0062 0.3033 0.3033
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0062 0.3033 0.3033
Brugia malayi TAR-binding protein 0.0076 0.402 0.402
Schistosoma mansoni hypothetical protein 0.0019 0.0038 0.0038
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0062 0.3033 0.3033
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0038 0.0038
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0072 0.3735 0.1008
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.4582 0.4582
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0163 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0163 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0038 0.0038
Toxoplasma gondii flavodoxin domain-containing protein 0.0081 0.4316 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.157 0.157
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0022 0.0273 0.0273
Echinococcus multilocularis methionine synthase reductase 0.0101 0.5684 0.5684
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0077 0.4089 0.4089
Trichomonas vaginalis sulfite reductase, putative 0.0163 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0163 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.3033 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.871 0.871
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0077 0.4089 0.4089
Mycobacterium tuberculosis Probable oxidoreductase 0.0019 0 0.5
Mycobacterium tuberculosis Possible oxygenase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.0273
Plasmodium vivax hypothetical protein, conserved 0.0062 0.3033 0.3033
Treponema pallidum flavodoxin 0.0062 0.3033 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0077 0.4089 0.4089
Loa Loa (eye worm) flavodoxin family protein 0.0062 0.3033 0.3033
Loa Loa (eye worm) hypothetical protein 0.0041 0.157 0.157
Echinococcus granulosus GPCR family 2 0.0019 0.0038 0.0038
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.3033 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0072 0.3735 0.1008
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.3033 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.402 0.402
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.871 0.871
Loa Loa (eye worm) hypothetical protein 0.0019 0.0038 0.0038
Trypanosoma cruzi p450 reductase, putative 0.0163 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0022 0.0273 0.0273
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0273 0.0273
Entamoeba histolytica type A flavoprotein, putative 0.0062 0.3033 0.5
Onchocerca volvulus 0.0019 0 0.5
Mycobacterium tuberculosis Probable monooxygenase 0.0019 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0163 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0062 0.3033 0.3033
Schistosoma mansoni NADPH flavin oxidoreductase 0.0082 0.4402 0.4402
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0038 0.0038
Chlamydia trachomatis sulfite reductase 0.0101 0.5684 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0038 0.0038
Schistosoma mansoni tar DNA-binding protein 0.0076 0.402 0.402
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.4582 0.4582
Schistosoma mansoni tar DNA-binding protein 0.0076 0.402 0.402
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0163 1 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0041 0.157 0.157
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0163 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0038 0.0038
Loa Loa (eye worm) FAD binding domain-containing protein 0.0101 0.5684 0.5684
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0019 0 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0062 0.3033 0.3033
Schistosoma mansoni hypothetical protein 0.0019 0.0038 0.0038
Schistosoma mansoni tar DNA-binding protein 0.0076 0.402 0.402
Toxoplasma gondii flavodoxin domain-containing protein 0.0081 0.4316 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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