Detailed information for compound 1537356

Basic information

Technical information
  • TDR Targets ID: 1537356
  • Name: (4aS,8R,8aS)-N-[4-chloro-3-(trifluoromethyl)p henyl]-2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexa hydroisoquinoline-8-carboxamide
  • MW: 412.833 | Formula: C20H20ClF3N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CC=C[C@H]2[C@@H]1C(=O)N(CC2)C1CC1)Nc1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C20H20ClF3N2O2/c21-16-7-4-12(10-15(16)20(22,23)24)25-18(27)14-3-1-2-11-8-9-26(13-5-6-13)19(28)17(11)14/h1-2,4,7,10-11,13-14,17H,3,5-6,8-9H2,(H,25,27)/t11-,14-,17+/m1/s1
  • InChiKey: VBNXEGMXFGLKGA-ZLENFMNRSA-N  


Substructure search Similarity search

Network

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Synonyms

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

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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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