Detailed information for compound 603688

Basic information

Technical information
  • TDR Targets ID: 603688
  • Name: 2-[2-oxo-2-[(2-phenylsulfanylphenyl)amino]eth yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  • MW: 417.523 | Formula: C24H23N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1Sc1ccccc1)CN1Cc2ccccc2CC1C(=O)N
  • InChi: 1S/C24H23N3O2S/c25-24(29)21-14-17-8-4-5-9-18(17)15-27(21)16-23(28)26-20-12-6-7-13-22(20)30-19-10-2-1-3-11-19/h1-13,21H,14-16H2,(H2,25,29)(H,26,28)
  • InChiKey: DJMAMMHOJBLLDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-oxo-2-[[2-(phenylthio)phenyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  • 2-[2-keto-2-[[2-(phenylthio)phenyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  • T5769213

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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0231 0.1615 0.5277
Brugia malayi Pre-SET motif family protein 0.0414 0.2965 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0031 0.0094
Onchocerca volvulus 0.0472 0.3385 1
Echinococcus multilocularis cpg binding protein 0.003 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0107 0.0705 0.2303
Loa Loa (eye worm) hypothetical protein 0.0033 0.0162 0.0528
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0057 0.0338 0.4772
Mycobacterium tuberculosis Probable esterase LipL 0.0107 0.0705 0.1421
Loa Loa (eye worm) hypothetical protein 0.0015 0.0031 0.0102
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.006 0.0359 0.0359
Echinococcus granulosus traf and tnf receptor associated protein 0.0012 0.0003 0.0003
Echinococcus multilocularis GPCR, family 2 0.0015 0.0031 0.0031
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0107 0.0705 0.2303
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0359 0.1165
Onchocerca volvulus 0.0107 0.0705 0.2075
Brugia malayi Sodium/calcium exchanger protein 0.0171 0.1176 0.3959
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0012 0.0003 0.0011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0231 0.1615 0.5271
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0012 0.0003 0.0003
Loa Loa (eye worm) TAR-binding protein 0.0067 0.041 0.1338
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0012 0.0003 0.0003
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0075 0.0473 0.1389
Mycobacterium tuberculosis Conserved protein 0.0107 0.0705 0.1421
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.013 0.0424
Echinococcus granulosus tar DNA binding protein 0.0067 0.041 0.041
Toxoplasma gondii exonuclease III APE 0.0057 0.0338 0.4772
Leishmania major hypothetical protein, conserved 0.0051 0.0291 0.4094
Schistosoma mansoni hypothetical protein 0.0165 0.1135 0.37
Echinococcus granulosus cpg binding protein 0.003 0.0142 0.0142
Echinococcus multilocularis synaptojanin 1 0.0012 0.0003 0.0003
Schistosoma mansoni cpg binding protein 0.003 0.0142 0.0454
Loa Loa (eye worm) hypothetical protein 0.0048 0.0274 0.0896
Echinococcus granulosus beta LACTamase domain containing family member 0.0107 0.0705 0.0705
Brugia malayi Pre-SET motif family protein 0.006 0.0359 0.1203
Onchocerca volvulus 0.0029 0.013 0.0374
Mycobacterium ulcerans beta-lactamase 0.0107 0.0705 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0684 0.4942 1
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0012 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0033 0.0162 0.0518
Echinococcus granulosus geminin 0.0165 0.1135 0.1135
Schistosoma mansoni tar DNA-binding protein 0.0067 0.041 0.1329
Trichomonas vaginalis D-aminoacylase, putative 0.0107 0.0705 0.2075
Loa Loa (eye worm) RNA binding protein 0.0067 0.041 0.1338
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0291 0.4094
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0012 0.0003 0.0003
Mycobacterium ulcerans lipase LipD 0.0107 0.0705 1
Schistosoma mansoni cpg binding protein 0.0029 0.013 0.0414
Brugia malayi hypothetical protein 0.0033 0.0159 0.0525
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0031 0.0094
Schistosoma mansoni hypothetical protein 0.041 0.2928 0.9566
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0162 0.0535
Echinococcus granulosus sodium calcium exchanger 0.0428 0.3061 0.3061
Brugia malayi beta-lactamase family protein 0.0107 0.0705 0.2369
Treponema pallidum exodeoxyribonuclease (exoA) 0.0057 0.0338 1
Leishmania major hypothetical protein, conserved 0.0107 0.0705 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0003 0.0011
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0012 0.0003 0.0011
Brugia malayi beta-lactamase family protein 0.0107 0.0705 0.2369
Mycobacterium tuberculosis Conserved protein 0.0107 0.0705 0.1421
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0107 0.0705 0.2295
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0231 0.1615 0.5271
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0107 0.0705 0.1421
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.006 0.0359 0.1165
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0057 0.0338 1
Echinococcus multilocularis geminin 0.0165 0.1135 0.1135
Brugia malayi TAR-binding protein 0.0067 0.041 0.1372
Brugia malayi beta-lactamase 0.0107 0.0705 0.2369
Echinococcus multilocularis beta LACTamase domain containing family member 0.0107 0.0705 0.0705
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0057 0.0338 0.1105
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0359 0.1165
Mycobacterium tuberculosis Probable lipase LipE 0.0107 0.0705 0.1421
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0107 0.0705 0.2295
Onchocerca volvulus 0.0107 0.0705 0.2075
Mycobacterium leprae conserved hypothetical protein 0.0107 0.0705 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.041 0.1329
Echinococcus granulosus neutral sphingomyelinase 0.0012 0.0003 0.0003
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0231 0.1615 0.5443
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0291 0.4094
Loa Loa (eye worm) hypothetical protein 0.0107 0.0705 0.2303
Trichomonas vaginalis penicillin-binding protein, putative 0.0107 0.0705 0.2075
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0012 0.0003 0.0011
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0012 0.0003 0.0011
Trichomonas vaginalis D-aminoacylase, putative 0.0107 0.0705 0.2075
Mycobacterium tuberculosis Conserved protein 0.0107 0.0705 0.1421
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0031 0.0031
Loa Loa (eye worm) solute carrier family 8 0.0428 0.3061 1
Schistosoma mansoni hypothetical protein 0.0015 0.0031 0.0091
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0291 0.4094
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0057 0.0338 0.4772
Echinococcus granulosus GPCR family 2 0.0015 0.0031 0.0031
Trichomonas vaginalis ap endonuclease, putative 0.0057 0.0338 0.099
Schistosoma mansoni tar DNA-binding protein 0.0067 0.041 0.1329
Mycobacterium leprae Probable lipase LipE 0.0107 0.0705 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0031 0.0031
Schistosoma mansoni cpg binding protein 0.003 0.0142 0.0454
Echinococcus granulosus histone lysine methyltransferase setb 0.006 0.0359 0.0359
Trypanosoma brucei hypothetical protein, conserved 0.0107 0.0705 1
Schistosoma mansoni hypothetical protein 0.0165 0.1135 0.37
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0031 0.0102
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0231 0.1615 0.5271
Toxoplasma gondii ABC1 family protein 0.0107 0.0705 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0057 0.0338 0.4772
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0414 0.2965 0.9685
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0012 0.0003 0.0011
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0057 0.0338 0.0678
Schistosoma mansoni hypothetical protein 0.0015 0.0031 0.0091
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.041 0.1372
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0031 0.0031
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0705 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.006 0.0359 0.5076
Schistosoma mansoni tar DNA-binding protein 0.0067 0.041 0.1329
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0057 0.0338 0.4772
Plasmodium vivax SET domain protein, putative 0.006 0.0359 0.5076
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0291 0.8579
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0012 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0015 0.0031 0.0091
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0107 0.0705 0.1421
Echinococcus granulosus synaptojanin 1 0.0012 0.0003 0.0003
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0057 0.0338 1
Onchocerca volvulus 0.0201 0.1394 0.4113
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0231 0.1615 0.1615
Brugia malayi hypothetical protein 0.0051 0.0291 0.097
Mycobacterium tuberculosis Probable lipase LipD 0.0107 0.0705 0.1421
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0057 0.0339 0.0339
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0085 0.0085
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0383 0.1241
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0231 0.1615 0.1615
Echinococcus multilocularis sodium calcium exchanger 0.0428 0.3061 0.3061
Plasmodium vivax hypothetical protein, conserved 0.0107 0.0705 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0003 0.0011
Trichomonas vaginalis penicillin-binding protein, putative 0.0107 0.0705 0.2075
Echinococcus multilocularis neutral sphingomyelinase 0.0012 0.0003 0.0003
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0359 0.1165
Echinococcus granulosus dnaJ subfamily B 0.041 0.2928 0.2928
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0107 0.0705 0.2369
Loa Loa (eye worm) beta-lactamase 0.0107 0.0705 0.2303
Brugia malayi CXXC zinc finger family protein 0.0029 0.013 0.0428
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0107 0.0705 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0057 0.0338 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0003 0.0011
Loa Loa (eye worm) CCR4-NOT transcription complex subunit 6 family protein 0.0012 0.0003 0.0011
Echinococcus multilocularis dnaJ subfamily B 0.041 0.2928 0.2928
Loa Loa (eye worm) hypothetical protein 0.0107 0.0705 0.2303
Schistosoma mansoni tar DNA-binding protein 0.0067 0.041 0.1329
Onchocerca volvulus 0.0107 0.0705 0.2075
Echinococcus multilocularis deoxyribonuclease 1 2 0.0012 0.0003 0.0003
Brugia malayi RNA binding protein 0.0067 0.041 0.1372
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0231 0.1615 0.1615
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0274 0.0915
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0231 0.1615 0.1615
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0107 0.0705 0.1421
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0075 0.0473 0.1389
Mycobacterium ulcerans esterase/lipase LipP 0.0107 0.0705 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.006 0.0359 0.0359
Trichomonas vaginalis D-aminoacylase, putative 0.0107 0.0705 0.2075
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0057 0.0338 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.1176 0.3841
Loa Loa (eye worm) hypothetical protein 0.0201 0.1394 0.4554
Loa Loa (eye worm) hypothetical protein 0.0107 0.0705 0.2303
Schistosoma mansoni ap endonuclease 0.0057 0.0338 0.1095
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0291 0.4094
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0057 0.0338 0.0338
Loa Loa (eye worm) hypothetical protein 0.0107 0.0705 0.2303
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0274 0.0896
Loa Loa (eye worm) hypothetical protein 0.0012 0.0003 0.0011
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0335 0.4728
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0057 0.0338 0.0338
Loa Loa (eye worm) hypothetical protein 0.0051 0.0291 0.0949
Trichomonas vaginalis esterase, putative 0.0107 0.0705 0.2075
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0085 0.0085
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0057 0.0338 0.4772
Schistosoma mansoni ap endonuclease 0.0057 0.0338 0.1095
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0705 1
Trichomonas vaginalis ap endonuclease, putative 0.0057 0.0338 0.099
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0291 0.8579
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0291 0.4094
Schistosoma mansoni hypothetical protein 0.0015 0.0031 0.0091
Echinococcus multilocularis traf and tnf receptor associated protein 0.0012 0.0003 0.0003
Schistosoma mansoni cellular tumor antigen P53 0.0201 0.1394 0.4549
Schistosoma mansoni hypothetical protein 0.0023 0.0085 0.0269
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.041 0.1338
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0274 0.0915
Echinococcus multilocularis tumor protein p63 0.1372 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0705 0.2303
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.006 0.0359 0.1174
Trichomonas vaginalis set domain proteins, putative 0.0472 0.3385 1
Mycobacterium ulcerans hypothetical protein 0.0107 0.0705 1
Brugia malayi exodeoxyribonuclease III family protein 0.0057 0.0338 0.1131
Mycobacterium tuberculosis Probable hydrolase 0.0107 0.0705 0.1421
Schistosoma mansoni sodium/calcium exchanger 0.0428 0.3061 1
Onchocerca volvulus 0.006 0.0359 0.1053
Echinococcus multilocularis tar DNA binding protein 0.0067 0.041 0.041
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0012 0.0003 0.0003

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 2.07 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.18 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.73 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 5 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 99 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 0 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 3 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 99 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 7.17 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.06837 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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