Detailed information for compound 521872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.872 | Formula: C16H19ClN5O2S-
  • H donors: 2 H acceptors: 3 LogP: 1.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C)C)CSc1nnc(o1)[C@H](Cc1c[nH]c2c1cccc2)N.[Cl-]
  • InChi: 1S/C16H19N5O2S.ClH/c1-21(2)14(22)9-24-16-20-19-15(23-16)12(17)7-10-8-18-13-6-4-3-5-11(10)13;/h3-6,8,12,18H,7,9,17H2,1-2H3;1H/p-1/t12-;/m0./s1
  • InChiKey: LXJVQDBDORPBIC-YDALLXLXSA-M  

Network

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Synonyms

No synonyms found for this compound

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 Cathepsin L-like precursor 0.0031 0.0486 0.0974
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0022 0.0155 0.0321
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1058 0.1842
Echinococcus multilocularis lysine specific histone demethylase 1A 0.002 0.0077 0.0133
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.4815 0.838
Loa Loa (eye worm) ctsf protein 0.0031 0.0486 0.0833
Brugia malayi hypothetical protein 0.0039 0.0761 0.1526
Brugia malayi amine oxidase, flavin-containing family protein 0.002 0.0077 0.0154
Loa Loa (eye worm) hypothetical protein 0.0031 0.0486 0.0833
Onchocerca volvulus Peroxidasin homolog 0.0039 0.0761 1
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.0761 0.1394
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.002 0.0077 0.1579
Entamoeba histolytica cysteine proteinase, putative 0.0031 0.0486 1
Onchocerca volvulus Peroxidase homolog 0.0039 0.0761 1
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.0761 0.1394
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Echinococcus multilocularis 0.002 0.0077 0.0133
Plasmodium vivax protoporphyrinogen oxidase, putative 0.002 0.0077 0.1579
Giardia lamblia Cathepsin B precursor 0.0052 0.126 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Echinococcus multilocularis cysteine protease 0.0031 0.0486 0.0845
Loa Loa (eye worm) blistered cuticle protein 3 0.0039 0.0761 0.1394
Schistosoma mansoni hypothetical protein 0.0173 0.5746 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.002 0.0077 0.5
Schistosoma mansoni peroxidasin 0.0039 0.0761 0.1324
Echinococcus granulosus cathepsin b 0.0148 0.4815 0.838
Trypanosoma brucei cysteine peptidase C (CPC) 0.0052 0.126 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Onchocerca volvulus 0.0031 0.0486 0.5977
Schistosoma mansoni cathepsin F (C01 family) 0.0031 0.0486 0.0845
Loa Loa (eye worm) hypothetical protein 0.0152 0.4985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Brugia malayi Cathepsin L-like precursor 0.0031 0.0486 0.0974
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Toxoplasma gondii cathepsin CPL 0.0031 0.0486 0.3455
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Loa Loa (eye worm) hypothetical protein 0.0152 0.4985 1
Brugia malayi Cathepsin L-like precursor 0.0031 0.0486 0.0974
Echinococcus granulosus geminin 0.0173 0.5746 1
Brugia malayi Cathepsin L-like precursor 0.0022 0.0155 0.031
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Brugia malayi Muscleblind-like protein 0.0152 0.4985 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Onchocerca volvulus 0.0031 0.0486 0.5977
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1058 0.2123
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3849 0.7685
Onchocerca volvulus 0.0031 0.0486 0.5977
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Echinococcus granulosus muscleblind protein 0.0152 0.4985 0.8676
Echinococcus multilocularis protoporphyrinogen oxidase 0.002 0.0077 0.0133
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.002 0.0077 0.1579
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0486 0.1009
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Loa Loa (eye worm) hypothetical protein 0.0148 0.4815 0.9654
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.4815 0.838
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Echinococcus multilocularis muscleblind protein 0.0152 0.4985 0.8676
Brugia malayi Cathepsin L-like precursor 0.0031 0.0486 0.0974
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0052 0.126 1
Giardia lamblia Cathepsin B precursor 0.0052 0.126 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.002 0.0077 0.0133
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Onchocerca volvulus Cathepsin L homolog 0.0031 0.0486 0.5977
Brugia malayi SWIRM domain containing protein 0.002 0.0077 0.0154
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0031 0.0486 0.3853
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Brugia malayi Animal haem peroxidase family protein 0.0039 0.0761 0.1526
Brugia malayi Animal haem peroxidase family protein 0.0039 0.0761 0.1526
Onchocerca volvulus 0.0031 0.0486 0.5977
Schistosoma mansoni cathepsin F (C01 family) 0.0031 0.0486 0.0845
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Plasmodium vivax vivapain-2 0.0031 0.0486 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Trypanosoma cruzi UDP-galactopyranose mutase 0.002 0.0077 0.0159
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0155 0.0269
Schistosoma mansoni amine oxidase 0.002 0.0077 0.0133
Brugia malayi Peroxidasin 0.0039 0.0761 0.1526
Brugia malayi cathepsin B-like cysteine proteinase 0.0148 0.4815 0.9659
Loa Loa (eye worm) hypothetical protein 0.0022 0.0155 0.0159
Echinococcus multilocularis muscleblind protein 1 0.0152 0.4985 0.8676
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Entamoeba histolytica cysteine protease, putative 0.0031 0.0486 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0031 0.0486 0.0833
Plasmodium vivax vivapain-2 0.0031 0.0486 1
Onchocerca volvulus Chorion peroxidase homolog 0.0039 0.0761 1
Schistosoma mansoni amine oxidase 0.002 0.0077 0.0133
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0486 0.1009
Echinococcus multilocularis peroxidasin 0.0039 0.0761 0.1324
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Echinococcus multilocularis cysteine protease 0.0031 0.0486 0.0845
Brugia malayi Cathepsin L-like precursor 0.0031 0.0486 0.0974
Echinococcus granulosus cathepsin b 0.0148 0.4815 0.838
Brugia malayi Cathepsin L-like precursor 0.0031 0.0486 0.0974
Loa Loa (eye worm) fibroinase 0.0031 0.0486 0.0833
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0155 0.1226
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.0761 0.1394
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0155 0.1226
Loa Loa (eye worm) animal heme peroxidase 0.0039 0.0761 0.1394
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Echinococcus multilocularis cathepsin b 0.0148 0.4815 0.838
Echinococcus multilocularis cathepsin L cysteine protease 0.0031 0.0486 0.0845
Chlamydia trachomatis protoporphyrinogen oxidase 0.002 0.0077 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0031 0.0486 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0031 0.0486 0.0833
Echinococcus granulosus peroxidasin 0.0039 0.0761 0.1324
Brugia malayi Animal haem peroxidase family protein 0.0039 0.0761 0.1526
Entamoeba histolytica cysteine proteinase, putative 0.0031 0.0486 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1058 0.1842
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.002 0.0077 0.1579
Echinococcus granulosus cathepsin L cysteine proteinase 0.0031 0.0486 0.0845
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0052 0.126 0.2618
Echinococcus granulosus cathepsin l1 0.0022 0.0155 0.0269
Echinococcus granulosus lysine specific histone demethylase 1A 0.002 0.0077 0.0133
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Loa Loa (eye worm) cysteine protease 0.0031 0.0486 0.0833
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0148 0.4815 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.002 0.0077 0.0133
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0267 0.9248 1
Brugia malayi MH2 domain containing protein 0.0122 0.3849 0.772
Brugia malayi Blistered cuticle protein 3 0.0039 0.0761 0.1526
Brugia malayi Animal haem peroxidase family protein 0.0039 0.0761 0.1526
Plasmodium falciparum cysteine proteinase falcipain 3 0.0031 0.0486 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 1 1
Brugia malayi Cathepsin L-like precursor 0.0022 0.0155 0.031
Schistosoma mansoni hypothetical protein 0.0173 0.5746 1
Brugia malayi Papain family cysteine protease containing protein 0.0031 0.0486 0.0974
Echinococcus multilocularis geminin 0.0173 0.5746 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.4815 0.838
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0031 0.0486 0.0845
Onchocerca volvulus 0.0022 0.0155 0.1138
Onchocerca volvulus Cathepsin L homolog 0.0031 0.0486 0.5977
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0031 0.0486 0.3853
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3849 0.7685
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1058 0.1842
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Trypanosoma cruzi cruzipain precursor, putative 0.0031 0.0486 0.1009
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1058 0.2
Schistosoma mansoni peroxidasin 0.0039 0.0761 0.1324
Loa Loa (eye worm) hypothetical protein 0.0022 0.0155 0.0159
Echinococcus multilocularis cathepsin b 0.0148 0.4815 0.838
Onchocerca volvulus 0.0031 0.0486 0.5977
Plasmodium vivax hypothetical protein, conserved 0.002 0.0077 0.1579
Echinococcus granulosus cathepsin l cysteine peptidase 0.0031 0.0486 0.0845
Brugia malayi cathepsin L-like precursor 0.0022 0.0155 0.031
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Echinococcus granulosus cathepsin l1 0.0031 0.0486 0.0845
Onchocerca volvulus 0.0039 0.0761 1
Onchocerca volvulus Peroxidasin homolog 0.0039 0.0761 1
Toxoplasma gondii cathepsin B 0.0052 0.126 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0031 0.0486 0.0845
Giardia lamblia Cathepsin B precursor 0.0052 0.126 0.5
Onchocerca volvulus 0.0031 0.0486 0.5977
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0148 0.4815 0.838
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Leishmania major cathepsin L-like protease 0.0031 0.0486 0.3455
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0486 0.1009
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0155 0.3182
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0031 0.0486 0.0845
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1058 0.1842
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Brugia malayi hypothetical protein 0.002 0.0077 0.0154
Onchocerca volvulus Peroxidase homolog 0.0039 0.0761 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0031 0.0486 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0052 0.126 1
Plasmodium vivax hypothetical protein, conserved 0.002 0.0077 0.1579
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0052 0.126 0.2194
Loa Loa (eye worm) hypothetical protein 0.0022 0.0155 0.0159
Onchocerca volvulus 0.0031 0.0486 0.5977
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Onchocerca volvulus 0.0039 0.0761 1
Loa Loa (eye worm) cathepsin B 0.0052 0.126 0.2412
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0031 0.0486 0.3853
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1058 0.1842
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Onchocerca volvulus 0.0039 0.0761 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0486 0.3853
Leishmania major cysteine peptidase A (CPA) 0.0031 0.0486 0.3455
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0486 0.1009
Brugia malayi Animal haem peroxidase family protein 0.0039 0.0761 0.1526
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0486 0.3853
Onchocerca volvulus Dual oxidase homolog 0.0039 0.0761 1
Plasmodium falciparum protoporphyrinogen oxidase 0.002 0.0077 0.1579
Schistosoma mansoni Lysine-specific histone demethylase 1 0.002 0.0077 0.0133
Onchocerca volvulus Cathepsin F homolog 0.0031 0.0486 0.5977
Trypanosoma cruzi UDP-galactopyranose mutase 0.002 0.0077 0.0159
Loa Loa (eye worm) hypothetical protein 0.0039 0.0761 0.1394
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1058 0.1842
Brugia malayi Cathepsin L-like cysteine proteinase 0.0022 0.0155 0.031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1058 0.1842

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Inhibition of cathepsin L (unknown origin) ChEMBL. 18060772

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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