Detailed information for compound 1839444

Basic information

Technical information
  • TDR Targets ID: 1839444
  • Name: 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoq uinoline
  • MW: 323.409 | Formula: C19H17NO2S
  • H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1cccc2c1cccc2)N1CCc2c(C1)cccc2
  • InChi: 1S/C19H17NO2S/c21-23(22,19-11-5-9-16-7-3-4-10-18(16)19)20-13-12-15-6-1-2-8-17(15)14-20/h1-11H,12-14H2
  • InChiKey: CDEWDWYGBQQHHN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-naphthylsulfonyl)-3,4-dihydro-1H-isoquinoline
  • Oprea1_350495

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
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0358 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0358 0.0894
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0016 0.0236 0.2112
Plasmodium vivax acetyl-CoA synthetase, putative 0.0016 0.0236 0.0293
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0016 0.0236 0.055
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0358 0.0285
Schistosoma mansoni DNA polymerase eta 0.005 0.0964 0.0964
Loa Loa (eye worm) hypothetical protein 0.004 0.0758 0.2021
Schistosoma mansoni cpg binding protein 0.0033 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.004 0.0758 0.2021
Schistosoma mansoni acetyl-CoA synthetase 0.0016 0.0236 0.0236
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0054 0.1048 0.1514
Trypanosoma brucei unspecified product 0.0022 0.0358 0.3432
Leishmania major acetyl-CoA synthetase, putative 0.0016 0.0236 0.1936
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Loa Loa (eye worm) hypothetical protein 0.004 0.0758 0.2021
Trichomonas vaginalis antibiotic synthetase, putative 0.0016 0.0236 0.5922
Entamoeba histolytica acyl-CoA synthetase, putative 0.0054 0.1048 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0358 0.0358
Echinococcus multilocularis muscleblind protein 0.0173 0.3587 0.3539
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0215 0.1887
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0054 0.1048 0.1258
Plasmodium falciparum acyl-CoA synthetase 0.004 0.0758 0.1077
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Loa Loa (eye worm) hypothetical protein 0.0054 0.1048 0.2841
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0016 0.0236 0.0293
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0115 0.0209
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0608 0.1598
Mycobacterium ulcerans fatty-acid-CoA ligase 0.004 0.0758 0.1077
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0016 0.0236 0.1624
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0358 0.0358
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0016 0.0236 0.055
Brugia malayi CXXC zinc finger family protein 0.0033 0.0608 0.1598
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0016 0.0236 0.0293
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0016 0.0236 0.0293
Loa Loa (eye worm) histone methyltransferase 0.001 0.0118 0.0217
Loa Loa (eye worm) hypothetical protein 0.0016 0.0236 0.055
Mycobacterium ulcerans hypothetical protein 0.0054 0.1048 0.1514
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Toxoplasma gondii propionate-CoA ligase 0.0016 0.0236 0.1624
Plasmodium vivax acyl-CoA synthetase, putative 0.004 0.0758 0.1077
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0358 0.0285
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Brugia malayi AMP-binding enzyme family protein 0.0016 0.0236 0.055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0711 0.0802
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0358 0.0894
Echinococcus granulosus dna polymerase kappa 0.0022 0.0358 0.0285
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Echinococcus multilocularis muscleblind protein 1 0.0173 0.3587 0.3539
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.1242 1
Brugia malayi AMP-binding enzyme family protein 0.0054 0.1048 0.2841
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0358 0.3146
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0016 0.0236 0.0072
Mycobacterium ulcerans O-succinylbenzoic acid--CoA ligase 0.0016 0.0236 0.0293
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0054 0.1048 0.1514
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0215 0.1887
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0358 0.3432
Trypanosoma brucei DNA polymerase eta, putative 0.005 0.0964 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.1403 0.1403
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0016 0.0236 0.0163
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0041 0.0041
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0358 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.004 0.0758 0.0874
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0358 0.0285
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0016 0.0236 0.1624
Brugia malayi AMP-binding enzyme family protein 0.0016 0.0236 0.055
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0054 0.1048 0.1514
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0016 0.0236 0.0163
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0236 0.0072
Trichomonas vaginalis antibiotic synthetase, putative 0.0016 0.0236 0.5922
Mycobacterium ulcerans acyl-CoA synthetase 0.0054 0.1048 0.1514
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0016 0.0236 0.2112
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0016 0.0236 0.0072
Brugia malayi Muscleblind-like protein 0.0173 0.3587 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0016 0.0236 0.0293
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0016 0.0236 0.2112
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0016 0.0236 0.0293
Loa Loa (eye worm) hypothetical protein 0.0054 0.1048 0.2841
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0016 0.0236 0.0293
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0016 0.0236 0.0293
Loa Loa (eye worm) hypothetical protein 0.0173 0.3587 1
Brugia malayi AMP-binding enzyme family protein 0.0054 0.1048 0.2841
Loa Loa (eye worm) hypothetical protein 0.004 0.0758 0.2021
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0358 0.0476
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0016 0.0236 0.0072
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Leishmania major acetyl-CoA synthetase, putative 0.0016 0.0236 0.1936
Leishmania major 4-coumarate:coa ligase-like protein 0.0054 0.1048 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0016 0.0236 0.0072
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0358 0.3432
Loa Loa (eye worm) hypothetical protein 0.004 0.0758 0.2021
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0016 0.0236 0.055
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0016 0.0236 0.0293
Entamoeba histolytica acyl-coA synthetase, putative 0.0054 0.1048 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0016 0.0236 0.2112
Loa Loa (eye worm) hypothetical protein 0.0054 0.1048 0.2841
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0016 0.0236 0.0072
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Loa Loa (eye worm) hypothetical protein 0.0173 0.3587 1
Mycobacterium ulcerans acetyl-CoA synthetase 0.0016 0.0236 0.0293
Loa Loa (eye worm) oxidoreductase 0.0016 0.0236 0.055
Echinococcus granulosus muscleblind protein 0.0173 0.3587 0.3539
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0319 0.6694 1
Trypanosoma brucei unspecified product 0.0015 0.0215 0.1887
Treponema pallidum hypothetical protein 0.0319 0.6694 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0648 0.0648
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0319 0.6694 1
Onchocerca volvulus 0.0054 0.1048 1
Leishmania major DNA polymerase kappa, putative 0.0022 0.0358 0.3146
Mycobacterium ulcerans acyl-CoA synthetase 0.0054 0.1048 0.1514
Brugia malayi ImpB/MucB/SamB family protein 0.005 0.0964 0.2604
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0016 0.0236 0.055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0711 0.0802
Leishmania major 4-coumarate:coa ligase-like protein 0.0054 0.1048 1
Trypanosoma brucei unspecified product 0.0015 0.0215 0.1887
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0358 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Schistosoma mansoni cpg binding protein 0.0035 0.0648 0.0648
Echinococcus granulosus dna polymerase eta 0.005 0.0964 0.0897
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0054 0.1048 0.1514
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0319 0.6694 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0358 0.15
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0358 0.3432
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0358 0.0476
Loa Loa (eye worm) hypothetical protein 0.005 0.0964 0.2604
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Brugia malayi AMP-binding enzyme family protein 0.0054 0.1048 0.2841
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Giardia lamblia DINP protein human, muc B family 0.0022 0.0358 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0054 0.1048 0.1321
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0358 0.026
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0016 0.0236 0.0072
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0236 0.0072
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0358 0.026
Onchocerca volvulus 0.0033 0.0608 0.4574
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0236 0.0072
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0016 0.0236 0.1936
Echinococcus granulosus cpg binding protein 0.0035 0.0648 0.0578
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0711 0.0802
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.004 0.0758 0.5
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0236 0.0072
Leishmania major DNA polymerase eta, putative 0.0035 0.0648 0.6021
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0016 0.0236 0.2112
Brugia malayi AMP-binding enzyme family protein 0.0016 0.0236 0.055
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0016 0.0236 0.2112
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0016 0.0236 0.0072
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0319 0.6694 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0054 0.1048 0.1514
Echinococcus multilocularis cpg binding protein 0.0035 0.0648 0.0578
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0054 0.1048 0.1258
Trypanosoma cruzi DNA polymerase eta, putative 0.005 0.0964 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0054 0.1048 0.1321
Brugia malayi AMP-binding enzyme family protein 0.0016 0.0236 0.055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.0711 0.0802
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.0236 0.0293
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0319 0.6694 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0054 0.1048 1
Leishmania major DNA polymerase eta, putative 0.005 0.0964 0.9167
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.0648 0.6568
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0215 0.1887
Echinococcus multilocularis dna polymerase eta 0.005 0.0964 0.0897
Loa Loa (eye worm) hypothetical protein 0.0016 0.0236 0.055
Leishmania major 4-coumarate:coa ligase-like protein 0.0054 0.1048 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.0648 0.505

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) >= 300 uM Cytotoxicity against mouse J774 cells assessed as reduction of cell viability after 24 hrs by resazurin dye-based fluorometric analysis ChEMBL. 24151871
IC50 (functional) Leishmanicidal activity against extracellular promastigote stage of Leishmania infantum MCAN/ES/96/BCN150 assessed as reduction of parasite load after 48 hrs by resazurin dye-based fluorometric analysis ChEMBL. 24151871
IC50 (functional) Leishmanicidal activity against extracellular promastigote stage of Leishmania braziliensis 2903 assessed as reduction of parasite load after 48 hrs by resazurin dye-based fluorometric analysis ChEMBL. 24151871
IC50 (functional) = 113.7 uM Trypanocidal activity against extracellular epimastigote stage of Trypanosoma cruzi CL-B5 assessed as reduction of parasite load after 72 hrs by resazurin dye-based fluorometric analysis ChEMBL. 24151871

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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