Detailed information for compound 56739

Basic information

Technical information
  • TDR Targets ID: 56739
  • Name: 7-chloro-5-(4-methylpiperazin-1-yl)-10H-thien o[3,4-b][1,4]benzodiazepine
  • MW: 332.851 | Formula: C16H17ClN4S
  • H donors: 1 H acceptors: 0 LogP: 2.76 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C1=Nc2cscc2Nc2c1cc(Cl)cc2
  • InChi: 1S/C16H17ClN4S/c1-20-4-6-21(7-5-20)16-12-8-11(17)2-3-13(12)18-14-9-22-10-15(14)19-16/h2-3,8-10,18H,4-7H2,1H3
  • InChiKey: QXKUJYHNDJCJPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-chloro-5-(4-methyl-1-piperazinyl)-10H-thieno[3,4-b][1,4]benzodiazepine
  • 7-chloro-5-(4-methylpiperazino)-10H-thieno[3,4-b][1,4]benzodiazepine

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) hypothetical protein 0.0182 0.0853 0.0853
Onchocerca volvulus 0.0182 0.0853 0.1282
Loa Loa (eye worm) hypothetical protein 0.0169 0.0723 0.0723
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0182 0.0853 0.0853
Echinococcus multilocularis serotonin transporter 0.0182 0.0856 0.1287
Echinococcus granulosus choline:ethanolamine kinase 0.0385 0.293 0.4401
Onchocerca volvulus Putative nachr subunit 0.0751 0.6656 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0182 0.0853 0.1282
Loa Loa (eye worm) hypothetical protein 0.0252 0.1577 0.1577
Echinococcus multilocularis serotonin receptor 0.0291 0.1969 0.2958
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0182 0.0853 0.0853
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0182 0.0853 0.2465
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 0.0856 0.2474
Loa Loa (eye worm) LGC-31 protein 0.0182 0.0853 0.0853
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus granulosus acetylcholinesterase 0.0437 0.3462 0.5202
Loa Loa (eye worm) hypothetical protein 0.0437 0.3462 0.3462
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0182 0.0856 0.0856
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0182 0.0853 0.1282
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0751 0.6656 1
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0182 0.0853 0.0853
Schistosoma mansoni biogenic amine (5HT) receptor 0.0291 0.1969 0.5686
Loa Loa (eye worm) choline/ethanolamine kinase 0.0385 0.293 0.293
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0182 0.0853 0.1282
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0182 0.0853 0.0853
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0751 0.6656 1
Echinococcus multilocularis choline:ethanolamine kinase 0.0385 0.293 0.4401
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1079 1 0.5
Onchocerca volvulus 0.0252 0.1577 0.2369
Onchocerca volvulus 0.0252 0.1577 0.2369
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0182 0.0853 0.0853
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0182 0.0853 0.0853
Brugia malayi Dopamine receptor protein 1 0.0465 0.3742 0.3742
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Loa Loa (eye worm) hypothetical protein 0.0291 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0551 0.4624 0.4624
Echinococcus granulosus glycine receptor subunit alpha 1 0.0182 0.0853 0.1282
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0182 0.0853 0.0853
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.0856 0.0856
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Loa Loa (eye worm) hypothetical protein 0.0182 0.0856 0.0856
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0182 0.0853 0.0853
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 0.0856 0.2474
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0182 0.0853 0.1282
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.0856 0.0856
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0182 0.0853 0.1282
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Brugia malayi Cation transporter family protein 0.0252 0.1577 0.1577
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0751 0.6656 0.6656
Plasmodium falciparum choline kinase 0.0385 0.293 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.0856 0.0856
Schistosoma mansoni calcium-activated potassium channel 0.0259 0.1645 0.475
Leishmania major C-8 sterol isomerase-like protein 0.1079 1 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0182 0.0853 0.1282
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus granulosus acetylcholinesterase 0.0437 0.3462 0.5202
Onchocerca volvulus 0.0182 0.0856 0.1287
Plasmodium vivax choline kinase, putative 0.0385 0.293 0.5
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0182 0.0853 0.1282
Brugia malayi Cation transporter family protein 0.0182 0.0853 0.0853
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0182 0.0853 0.0853
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0182 0.0853 0.0853
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0751 0.6656 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Schistosoma mansoni calcium-activated potassium channel 0.0328 0.2344 0.6771
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0182 0.0853 0.0853
Onchocerca volvulus 0.0182 0.0853 0.1282
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0751 0.6656 1
Brugia malayi Cation transporter family protein 0.0182 0.0853 0.0853
Onchocerca volvulus 0.0252 0.1577 0.2369
Echinococcus granulosus biogenic amine 5HT receptor 0.0291 0.1969 0.2958
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Echinococcus granulosus serotonin transporter 0.0182 0.0856 0.1287
Echinococcus multilocularis carboxylesterase 5A 0.0437 0.3462 0.5202
Brugia malayi excitatory GABA receptor EXP-1A 0.0182 0.0853 0.0853
Loa Loa (eye worm) hypothetical protein 0.0123 0.0253 0.0253
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0252 0.1577 0.4554
Loa Loa (eye worm) hypothetical protein 0.0465 0.3742 0.3742
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0751 0.6656 1
Echinococcus multilocularis glycine receptor subunit beta 0.0182 0.0853 0.1282
Loa Loa (eye worm) hypothetical protein 0.0252 0.1577 0.1577
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0182 0.0853 0.1282
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus multilocularis small conductance calcium activated potassium 0.0328 0.2344 0.3522
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0182 0.0853 0.1282
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0182 0.0853 0.1282
Echinococcus multilocularis acetylcholinesterase 0.0437 0.3462 0.5202
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0182 0.0853 0.0853
Toxoplasma gondii phosphotransferase enzyme family protein 0.0385 0.293 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0.0856 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0182 0.0853 0.1282
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0182 0.0853 0.0853
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0182 0.0853 0.0853
Brugia malayi Serotonin receptor 0.0511 0.4212 0.4212
Onchocerca volvulus 0.0182 0.0853 0.1282
Schistosoma mansoni hypothetical protein 0.0328 0.2344 0.6771
Echinococcus granulosus nAChR subunit 0.0182 0.0853 0.1282
Loa Loa (eye worm) acetylcholinesterase 1 0.0437 0.3462 0.3462
Loa Loa (eye worm) ACC-1 protein 0.0182 0.0853 0.0853
Brugia malayi Carboxylesterase family protein 0.0437 0.3462 0.3462
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0182 0.0853 0.0853
Entamoeba histolytica hypothetical protein 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.0395 0.0395
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Loa Loa (eye worm) hypothetical protein 0.0437 0.3462 0.3462
Echinococcus granulosus glycine receptor subunit alpha 1 0.0182 0.0853 0.1282
Loa Loa (eye worm) serotonin transporter b 0.0182 0.0856 0.0856
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0182 0.0853 0.0853
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0182 0.0853 0.2465
Brugia malayi Carboxylesterase family protein 0.0437 0.3462 0.3462
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0182 0.0853 0.0853
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0182 0.0853 0.0853
Echinococcus multilocularis acetylcholinesterase 0.0437 0.3462 0.5202
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0182 0.0853 0.1282
Echinococcus granulosus carboxylesterase 5A 0.0437 0.3462 0.5202
Schistosoma mansoni nAChR subunit 0.0182 0.0853 0.2465
Echinococcus granulosus small conductance calcium activated potassium 0.0328 0.2344 0.3522
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0751 0.6656 0.6656
Echinococcus multilocularis nAChR subunit 0.0182 0.0853 0.1282
Loa Loa (eye worm) carboxylesterase 0.0437 0.3462 0.3462
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0182 0.0853 0.1282
Loa Loa (eye worm) hypothetical protein 0.0328 0.2344 0.2344
Loa Loa (eye worm) hypothetical protein 0.0291 0.1969 0.1969
Trypanosoma brucei C-8 sterol isomerase, putative 0.1079 1 0.5
Loa Loa (eye worm) ACC-1 protein 0.0182 0.0853 0.0853
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0182 0.0853 0.1282
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0182 0.0853 0.2465
Loa Loa (eye worm) hypothetical protein 0.0751 0.6656 0.6656
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Loa Loa (eye worm) hypothetical protein 0.0182 0.0856 0.0856
Echinococcus multilocularis serotonin receptor 0.0291 0.1969 0.2958
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0751 0.6656 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0385 0.293 0.293
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0182 0.0853 0.0853
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0182 0.0853 0.2465
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0437 0.3462 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0853 0.0853
Echinococcus granulosus glycine receptor subunit beta 0.0182 0.0853 0.1282
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0252 0.1577 0.4554
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0182 0.0853 0.0853
Echinococcus granulosus glycine receptor subunit beta 0.0182 0.0853 0.1282

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) <= 5 mg kg-1 Compound was tested for the neuroleptic activity as measured by it's antagonism of d-amphetamine induced lethality in grouped mice(GAL) when administered perorally ChEMBL. 6110781
ED50 (functional) <= 5 mg kg-1 Compound was tested for the neuroleptic activity as measured by it's antagonism of d-amphetamine induced lethality in grouped mice(GAL) when administered perorally ChEMBL. 6110781
MDD50 (functional) 0 mg kg-1 Dose of the compound causing 50% reduction of motor activity in rats was measured when administered perorally; Not tested ChEMBL. 6110781
MED (functional) NA 0 mg kg-1 Inhibition of tetrabenazine induced depression in mice was following p.o. administration; Inactive. ChEMBL. 6110781

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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