Detailed information for compound 1732188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.378 | Formula: C15H15N5OS
  • H donors: 2 H acceptors: 4 LogP: 2.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Nc1c(nnc2c1ccc(c2)c1csnc1)C(=O)N)C
  • InChi: 1S/C15H15N5OS/c1-8(2)18-13-11-4-3-9(10-6-17-22-7-10)5-12(11)19-20-14(13)15(16)21/h3-8H,1-2H3,(H2,16,21)(H,18,19)
  • InChiKey: OIMDQFFAUBTXHL-UHFFFAOYSA-N  

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 leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478

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
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0237 0.0369
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0237 0.0594
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0237 0.0594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1819 0.456
Loa Loa (eye worm) hypothetical protein 0.0041 0.1387 0.216
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0237 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0237 0.0369
Brugia malayi hypothetical protein 0.0041 0.1386 0.2158
Brugia malayi Isocitrate dehydrogenase 0.0018 0.049 0.0763
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.1387 0.3476
Mycobacterium ulcerans lipase LipD 0.0041 0.1387 0.5
Onchocerca volvulus 0.0011 0.0237 0.0594
Schistosoma mansoni coup transcription factor 0.0011 0.0237 0.0594
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0237 0.0369
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.1387 0.0943
Brugia malayi RNA binding protein 0.0072 0.26 0.4051
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.1386 0.2158
Loa Loa (eye worm) hypothetical protein 0.0041 0.1387 0.216
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.1387 0.216
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.2719 0.637
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0025 0.004
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0237 0.0369
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.1387 0.0943
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.3989 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0025 0.004
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.049 0.0763
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0237 0.0369
Echinococcus multilocularis muscleblind protein 0.0169 0.642 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0237 0.0369
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.26 0.4051
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.049 0.0763
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.049 0.0763
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.1387 0.2563
Brugia malayi Protein kinase domain containing protein 0.0071 0.2555 0.398
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0237 0.0369
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0237 0.0369
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.1387 0.0943
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0075 0.2719 0.637
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1819 0.2833
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0237 0.0594
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0237 0.0594
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0025 0.004
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.1387 0.0943
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.2719 0.637
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0237 0.0594
Echinococcus granulosus muscleblind protein 0.0169 0.642 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0237 0.0594
Onchocerca volvulus 0.0041 0.1387 0.3476
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.049 0.0763
Loa Loa (eye worm) hypothetical protein 0.0169 0.642 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.049 0.0763
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1871 0.1863
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.1387 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0025 0.004
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0237 0.0369
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0237 0.0369
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0237 0.0369
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1819 0.2833
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0237 0.0369
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.1387 0.2563
Schistosoma mansoni tar DNA-binding protein 0.0072 0.26 0.6519
Loa Loa (eye worm) hypothetical protein 0.0041 0.1387 0.216
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.3989 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.3989 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.1386 0.3473
Trypanosoma brucei polo-like protein kinase 0.0107 0.3989 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0025 0.004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0237 0.0369
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0025 0.0064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1819 0.456
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Brugia malayi hypothetical protein 0.0006 0.0025 0.004
Brugia malayi hypothetical protein 0.0006 0.0025 0.004
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0237 0.0369
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1819 0.2833
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0237 0.0369
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.2719 0.637
Giardia lamblia Kinase, PLK 0.0107 0.3989 0.5
Schistosoma mansoni tar DNA-binding protein 0.0072 0.26 0.6519
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0237 0.0594
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0237 0.0369
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0025 0.0064
Brugia malayi beta-lactamase family protein 0.0041 0.1387 0.216
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.3989 0.6214
Loa Loa (eye worm) hypothetical protein 0.0006 0.0025 0.004
Brugia malayi ecdysteroid receptor 0.0011 0.0237 0.0369
Leishmania major hypothetical protein, conserved 0.0041 0.1387 0.2563
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.3989 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0237 0.0594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1819 0.456
Loa Loa (eye worm) hypothetical protein 0.0169 0.642 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0237 0.0369
Mycobacterium leprae conserved hypothetical protein 0.0041 0.1387 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.1387 0.2563
Plasmodium vivax hypothetical protein, conserved 0.0041 0.1387 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0237 0.0369
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0237 0.0369
Brugia malayi nuclear receptor RXR 0.0006 0.0025 0.004
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0237 0.0369
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.1387 0.216
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0237 0.0594
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0237 0.0594
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0237 0.0594
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0237 0.0369
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0237 0.0369
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.3989 0.6214
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.1387 0.216
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.1387 0.5
Brugia malayi steroid hormone receptor 0.0011 0.0237 0.0369
Brugia malayi Muscleblind-like protein 0.0169 0.642 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.3989 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0237 0.0369
Loa Loa (eye worm) beta-lactamase 0.0041 0.1387 0.216
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0075 0.2719 0.5121
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0237 0.0594
Brugia malayi beta-lactamase family protein 0.0041 0.1387 0.216
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0237 0.0369
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.26 0.4051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1819 0.2833
Echinococcus granulosus transcription factor Dp 1 0.0043 0.1485 0.2313
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0237 0.0369
Echinococcus multilocularis tar DNA binding protein 0.0072 0.26 0.4051
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.3989 0.6214
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0237 0.0369
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0237 0.0594
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.1387 0.0943
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0237 0.0369
Brugia malayi nuclear hormone receptor 0.0011 0.0237 0.0369
Echinococcus granulosus tar DNA binding protein 0.0072 0.26 0.4051
Loa Loa (eye worm) hypothetical protein 0.0006 0.0025 0.004
Brugia malayi beta-lactamase 0.0041 0.1387 0.216
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0237 0.0369
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0071 0.2574 0.4009
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0075 0.2719 0.4235
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.049 0.1228
Toxoplasma gondii ABC1 family protein 0.0041 0.1387 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0237 0.0594
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.1485 0.2313
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.1387 0.0943
Loa Loa (eye worm) hypothetical protein 0.0041 0.1387 0.216
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0237 0.0369
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.049 0.5
Loa Loa (eye worm) TAR-binding protein 0.0072 0.26 0.4051
Loa Loa (eye worm) RNA binding protein 0.0072 0.26 0.4051
Mycobacterium tuberculosis Conserved protein 0.0041 0.1387 0.0943
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1819 0.2833
Schistosoma mansoni kinase 0.0055 0.1927 0.483
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0237 0.0369
Mycobacterium tuberculosis Conserved protein 0.0041 0.1387 0.0943
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.3989 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.1387 0.3476
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0025 0.004
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0237 0.0594
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0237 0.0369
Schistosoma mansoni hypothetical protein 0.0041 0.1386 0.3473
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0071 0.2555 0.398
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.3989 0.6214
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0025 0.004
Echinococcus multilocularis muscleblind protein 1 0.0169 0.642 1
Onchocerca volvulus 0.0041 0.1387 0.3476
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0237 0.0369
Mycobacterium ulcerans hypothetical protein 0.0041 0.1387 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0237 0.0369
Mycobacterium ulcerans beta-lactamase 0.0041 0.1387 0.5
Schistosoma mansoni tar DNA-binding protein 0.0072 0.26 0.6519
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.1387 0.0943
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0237 0.0369
Loa Loa (eye worm) hypothetical protein 0.0006 0.0025 0.004
Onchocerca volvulus 0.0041 0.1387 0.3476
Schistosoma mansoni tar DNA-binding protein 0.0072 0.26 0.6519
Brugia malayi nuclear receptor NHR-88 0.0011 0.0237 0.0369
Brugia malayi isocitrate dehydrogenase 0.0018 0.049 0.0763
Brugia malayi TAR-binding protein 0.0072 0.26 0.4051
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1871 0.1863
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0237 0.0369
Loa Loa (eye worm) hypothetical protein 0.0041 0.1387 0.216
Mycobacterium tuberculosis Conserved protein 0.0041 0.1387 0.0943
Loa Loa (eye worm) hypothetical protein 0.0011 0.0237 0.0369
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0237 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.1386 0.2158
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0237 0.0369
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0075 0.2719 0.4235
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0237 0.0369
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.049 0.0763
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0237 0.0369
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0071 0.2555 0.398
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0237 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.3989 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.26 0.6519
Loa Loa (eye worm) hypothetical protein 0.0041 0.1387 0.216
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0237 0.0369
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.049 0.0763
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.1387 0.216
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0075 0.2719 0.6816
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0075 0.2719 0.4235
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1819 0.2833
Mycobacterium leprae Probable lipase LipE 0.0041 0.1387 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0075 0.2719 0.4235

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.29 uM Inhibition of LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells assessed as inhibition of S935 phosphorylation ChEMBL. 23219325
IC50 (binding) = 0.014 uM Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP ChEMBL. 23219325
IC50 (binding) = 0.02 uM Inhibition of GST-tagged LRRK2 G2019S mutant (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP ChEMBL. 23219325

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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