Detailed information for compound 260598

Basic information

Technical information
  • TDR Targets ID: 260598
  • Name: 3-[2-(benzylamino)propyl]-1H-benzimidazole-2- thione
  • MW: 297.418 | Formula: C17H19N3S
  • H donors: 1 H acceptors: 1 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cn1c(S)nc2c1cccc2)NCc1ccccc1
  • InChi: 1S/C17H19N3S/c1-13(18-11-14-7-3-2-4-8-14)12-20-16-10-6-5-9-15(16)19-17(20)21/h2-10,13,18H,11-12H2,1H3,(H,19,21)
  • InChiKey: URLWNNJWWGBBNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-(phenylmethylamino)propyl]-1H-benzimidazole-2-thione
  • AIDS004923
  • 1-BzNHPr-Bzimidaz-2-thione
  • 1-[2-(Benzylamino)propyl]benzimidazole-2-thione
  • AIDS-004923

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
Echinococcus granulosus flap endonuclease 1 0.0026 0.0919 0.1247
Schistosoma mansoni ap endonuclease 0.0019 0.0273 0.0127
Echinococcus granulosus glycine receptor subunit beta 0.004 0.2221 0.3502
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.004 0.2221 0.2063
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0919 0.1247
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0019 0.02 0.02
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.004 0.2221 0.2063
Loa Loa (eye worm) transcription factor SMAD2 0.0124 1 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.4666 0.7736
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.004 0.2221 0.3502
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.004 0.2221 0.2063
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0841 0.0996
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0273 0.0153
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.5972 1
Schistosoma mansoni hypothetical protein 0.0036 0.1854 0.2867
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.004 0.2221 0.3502
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0022 0.049 0.0503
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0022 0.049 0.049
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.1054 0.137
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0019 0.02 0.02
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.004 0.2221 0.3502
Brugia malayi Cytochrome P450 family protein 0.0027 0.1028 0.1028
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.004 0.2221 0.3502
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0273 0.0075
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0273 0.0273
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.004 0.2221 0.2221
Loa Loa (eye worm) ACC-1 protein 0.004 0.2221 0.2063
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0854 0.1134
Onchocerca volvulus 0.004 0.2221 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.4666 0.7736
Schistosoma mansoni tar DNA-binding protein 0.0066 0.4666 0.7736
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0841 0.0996
Onchocerca volvulus 0.004 0.2221 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0022 0.049 0.049
Echinococcus multilocularis glycine receptor subunit beta 0.004 0.2221 0.3502
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.02 0.02
Echinococcus granulosus glycine receptor subunit alpha 1 0.004 0.2221 0.3502
Echinococcus multilocularis glycine receptor subunit alpha 1 0.004 0.2221 0.3502
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0919 0.1134
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.5972 1
Brugia malayi hypothetical protein 0.0019 0.02 0.02
Entamoeba histolytica hypothetical protein 0.0036 0.1854 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.004 0.2221 0.2221
Loa Loa (eye worm) TAR-binding protein 0.0066 0.4666 0.4557
Brugia malayi Cation transporter family protein 0.004 0.2221 0.2221
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0273 0.0127
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.5972 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.004 0.2221 0.2063
Brugia malayi Probable ClpP-like protease 0.008 0.5972 0.5972
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.004 0.2221 0.3502
Echinococcus multilocularis glycine receptor subunit alpha 1 0.004 0.2221 0.3502
Onchocerca volvulus 0.004 0.2221 1
Echinococcus multilocularis glycine receptor subunit beta 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.004 0.2221 0.2221
Onchocerca volvulus 0.004 0.2221 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.004 0.2221 0.2063
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.1054 0.137
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0022 0.049 0.049
Entamoeba histolytica hypothetical protein 0.0022 0.049 0.1373
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Schistosoma mansoni ap endonuclease 0.0019 0.0273 0.0127
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0919 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0919 1
Echinococcus granulosus tar DNA binding protein 0.0066 0.4666 0.7736
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0841 0.8784
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.004 0.2221 0.3502
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.004 0.2221 0.2221
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0841 0.0996
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.004 0.2221 0.2221
Entamoeba histolytica hypothetical protein 0.0036 0.1854 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0028 0.1054 0.1502
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0273 0.0153
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Echinococcus multilocularis nAChR subunit 0.0022 0.049 0.0503
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.004 0.2221 0.3502
Echinococcus granulosus glycine receptor subunit alpha 1 0.004 0.2221 0.3502
Schistosoma mansoni flap endonuclease-1 0.0024 0.0684 0.0839
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0273 0.0276
Echinococcus granulosus glycine receptor subunit alpha 1 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.004 0.2221 0.3502
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0919 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.3387 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Echinococcus granulosus nAChR subunit 0.004 0.2221 0.3502
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Toxoplasma gondii hypothetical protein 0.0028 0.1054 0.137
Loa Loa (eye worm) LGC-31 protein 0.004 0.2221 0.2063
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0273 0.0127
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.004 0.2221 0.3502
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.02 0.02
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Onchocerca volvulus Putative nachr subunit 0.004 0.2221 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0022 0.049 0.049
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1854 0.2867
Onchocerca volvulus 0.0022 0.049 0.1437
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0919 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.5972 1
Brugia malayi RNA binding protein 0.0066 0.4666 0.4666
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.5972 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.004 0.2221 0.2221
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0919 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Onchocerca volvulus 0.004 0.2221 1
Loa Loa (eye worm) RNA binding protein 0.0066 0.4666 0.4557
Brugia malayi hypothetical protein 0.0019 0.02 0.02
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0919 0.0734
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.4666 0.4666
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.3387 0.5522
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Brugia malayi Flap endonuclease-1 0.0026 0.0919 0.0919
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0854 0.1134
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0841 0.0996
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.004 0.2221 0.2221
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.004 0.2221 0.2221
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.004 0.2221 0.3502
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.1028 0.0845
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.004 0.2221 0.2221
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.4666 0.4557
Loa Loa (eye worm) ACC-1 protein 0.004 0.2221 0.2063
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.004 0.2221 0.2063
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.004 0.2221 0.2221
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0019 0.02 0.02
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.3387 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.5972 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.02 0.02
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0919 0.1134
Loa Loa (eye worm) hypothetical protein 0.008 0.5972 0.589
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.004 0.2221 0.3502
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.3387 0.5522
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.004 0.2221 0.3502
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.004 0.2221 0.3502
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.5972 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0841 0.8784
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0854 0.1134
Echinococcus multilocularis nAChR subunit 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Leishmania major hypothetical protein, conserved 0.0025 0.0841 0.8784
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.5972 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0841 0.8784
Onchocerca volvulus 0.0022 0.049 0.1437
Brugia malayi hypothetical protein 0.0025 0.0841 0.0841
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0022 0.049 0.0503
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.3387 0.4744
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Brugia malayi Cation transporter family protein 0.004 0.2221 0.2221
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Brugia malayi TAR-binding protein 0.0066 0.4666 0.4666
Schistosoma mansoni nAChR subunit 0.004 0.2221 0.3502
Schistosoma mansoni neurotransmitter gated ion channel 0.0022 0.049 0.0503
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.004 0.2221 0.3502
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.004 0.2221 0.3502
Onchocerca volvulus 0.004 0.2221 1
Brugia malayi hypothetical protein 0.0019 0.02 0.02
Echinococcus multilocularis glycine receptor subunit alpha 1 0.004 0.2221 0.3502
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1854 0.2867
Entamoeba histolytica hypothetical protein 0.0036 0.1854 1
Brugia malayi hypothetical protein 0.0036 0.1854 0.1854
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.004 0.2221 0.2221
Loa Loa (eye worm) hypothetical protein 0.0025 0.0841 0.0654
Plasmodium falciparum flap endonuclease 1 0.0026 0.0919 0.1134
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.004 0.2221 0.2221
Brugia malayi hypothetical protein 0.0019 0.02 0.02
Schistosoma mansoni tar DNA-binding protein 0.0066 0.4666 0.7736
Loa Loa (eye worm) hypothetical protein 0.0022 0.049 0.0297
Brugia malayi excitatory GABA receptor EXP-1A 0.004 0.2221 0.2221
Echinococcus multilocularis tar DNA binding protein 0.0066 0.4666 0.7736
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0919 0.4087
Loa Loa (eye worm) hypothetical protein 0.004 0.2221 0.2063
Echinococcus granulosus nAChR subunit 0.0022 0.049 0.0503
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.004 0.2221 0.3502
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.004 0.2221 0.2221
Echinococcus granulosus glycine receptor subunit beta 0.004 0.2221 0.3502
Schistosoma mansoni tar DNA-binding protein 0.0066 0.4666 0.7736
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.004 0.2221 0.3502
Brugia malayi hypothetical protein 0.0019 0.02 0.02
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 1 1
Brugia malayi Cation transporter family protein 0.004 0.2221 0.2221
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.004 0.2221 0.2221
Entamoeba histolytica hypothetical protein 0.0036 0.1854 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1854 0.2867
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.004 0.2221 0.2221
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.004 0.2221 0.3502
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.004 0.2221 0.2221
Loa Loa (eye worm) GABA receptor subunit 0.0022 0.049 0.0297

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 82 uM Tested for the cytotoxicity against CEM-SS cells (determined by the inhibition of [3H]-thymidine uptake) ChEMBL. No reference
CC50 (functional) = 82 uM Tested for the cytotoxicity against CEM-SS cells (determined by the inhibition of [3H]-thymidine uptake) ChEMBL. No reference
IC50 (functional) = 4.3 uM Tested for the inhibition of HIV-1 in CEM-SS cells measured using Syncytial assay ChEMBL. No reference
IC50 (functional) = 4.3 uM Tested for the inhibition of HIV-1 in CEM-SS cells measured using Syncytial assay ChEMBL. No reference
Inhibition (binding) = 17 % Tested for the inhibition of HIV-1 reverse transcriptase at a concentration of 10 ug/mL using a ribosomal RNA template ChEMBL. No reference
Inhibition (binding) = 17 % Tested for the inhibition of HIV-1 reverse transcriptase at a concentration of 10 ug/mL using a ribosomal RNA template ChEMBL. No reference
Inhibition (binding) = 36 % Tested for the inhibition of HIV-1 reverse transcriptase at a concentration of 100 ug/mL using a ribosomal RNA template ChEMBL. No reference
Inhibition (binding) = 36 % Tested for the inhibition of HIV-1 reverse transcriptase at a concentration of 100 ug/mL using a ribosomal RNA template ChEMBL. No reference
Selectivity index (functional) = 19 Selectivity index was determined by the ratio of CC50 to IC50 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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