Detailed information for compound 189292

Basic information

Technical information
  • TDR Targets ID: 189292
  • Name: 7-bromo-N-butan-2-yl-1,1-dioxo-4H-benzo[e][1, 2,4]thiadiazin-3-amine
  • MW: 332.217 | Formula: C11H14BrN3O2S
  • H donors: 2 H acceptors: 2 LogP: 2.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC1=NS(=O)(=O)c2c(N1)ccc(c2)Br)C
  • InChi: 1S/C11H14BrN3O2S/c1-3-7(2)13-11-14-9-5-4-8(12)6-10(9)18(16,17)15-11/h4-7H,3H2,1-2H3,(H2,13,14,15)
  • InChiKey: FMMDYVAEIOJPRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-bromo-1,1-dioxo-N-sec-butyl-4H-benzo[e][1,2,4]thiadiazin-3-amine
  • (7-bromo-1,1-diketo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-sec-butyl-amine

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
Toxoplasma gondii K+ channel tetramerisation domain-containing protein 0.0019 0.0031 0.0031
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0429 0.4984 0.6312
Echinococcus multilocularis potassium voltage gated channel protein 0.0035 0.0226 0.0287
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0019 0.0031 1
Onchocerca volvulus 0.0019 0.0031 0.3749
Leishmania major hypothetical protein, conserved 0.0019 0.0031 0.3749
Trypanosoma brucei btb/poz domain containing protein, putative 0.0019 0.0031 1
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0035 0.0226 0.0454
Echinococcus granulosus BTB:POZ domain containing protein KCTD16 0.0019 0.0031 0.0039
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0226 0.0287
Loa Loa (eye worm) K+ channel tetramerisation domain-containing protein 0.0019 0.0031 0.0031
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0083 1
Onchocerca volvulus 0.0019 0.0031 0.3749
Leishmania major potassium voltage-gated channel, putative 0.0019 0.0031 0.3749
Trypanosoma brucei potassium voltage-gated channel, putative 0.0019 0.0031 1
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0019 0.0031 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0429 0.4984 0.6312
Schistosoma mansoni voltage-gated potassium channel 0.0019 0.0031 0.0039
Loa Loa (eye worm) hypothetical protein 0.0023 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0023 0.0083 0.0083
Trypanosoma brucei btb/poz domain containing protein, putative 0.0019 0.0031 1
Loa Loa (eye worm) hypothetical protein 0.0429 0.4984 0.4984
Trypanosoma cruzi potassium voltage-gated channel, putative 0.0019 0.0031 1
Loa Loa (eye worm) Kv4.2 voltage-gated potassium channel 0.0019 0.0031 0.0031
Loa Loa (eye worm) potassium channel tetramerisation domain containing 5 0.0019 0.0031 0.0031
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0083 0.5
Leishmania major hypothetical protein, conserved 0.0019 0.0031 0.3749
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0035 0.0226 0.0287
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0019 0.0031 0.0062
Schistosoma mansoni voltage-gated potassium channel 0.0019 0.0031 0.0039
Echinococcus granulosus potassium voltage gated channel subfamily C 0.0035 0.0226 0.0287
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0019 0.0031 1
Echinococcus granulosus potassium voltage gated channel protein 0.0429 0.4984 0.6312
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.041 0.4758 0.6026
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0204 0.041
Leishmania major hypothetical protein, conserved 0.0019 0.0031 0.3749
Echinococcus granulosus potassium voltage gated channel protein 0.0035 0.0226 0.0287
Trypanosoma brucei btb/poz domain containing protein, putative 0.0019 0.0031 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0083 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0083 1
Plasmodium vivax K+ channel tetramerisation domain containing protein 0.0019 0.0031 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0083 1
Trypanosoma brucei btb/poz domain containing protein, putative 0.0019 0.0031 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0012 0.139
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0083 1
Onchocerca volvulus 0.0019 0.0031 0.3749
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.0035 0.0226 0.0287
Trypanosoma brucei potassium voltage-gated channel, putative 0.0019 0.0031 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0019 0.0031 1
Echinococcus multilocularis shaker cognate 0.0035 0.0226 0.0287
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0083 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0016 0 0.5
Trypanosoma brucei BTB/POZ domain/Regulator of chromosome condensation (RCC1) repeat, putative 0.0019 0.0031 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0226 0.0287
Echinococcus multilocularis transfer RNA-Gly 0.0035 0.0226 0.0287
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0083 0.0166
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0083 0.5
Schistosoma mansoni microtubule-associated protein tau 0.067 0.7896 1
Plasmodium falciparum kelch protein K13 0.0019 0.0031 1
Brugia malayi mKIAA0176 protein 0.0019 0.0031 0.0062
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1205 0.1205
Schistosoma mansoni hypothetical protein 0.0033 0.0204 0.0259
Mycobacterium ulcerans hypothetical protein 0.0023 0.0083 1
Trypanosoma cruzi potassium voltage-gated channel 0.0019 0.0031 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0083 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0083 0.0083
Echinococcus granulosus microtubule associated protein 2 0.067 0.7896 1
Schistosoma mansoni voltage-gated potassium channel 0.0019 0.0031 0.0039
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Toxoplasma gondii hypothetical protein 0.0845 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0083 1
Echinococcus multilocularis voltage gated potassium channel 0.0035 0.0226 0.0287
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0389 0.0389
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0389 0.0389
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0083 0.0166
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.0035 0.0226 0.0287
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0083 0.0166
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0389 0.0781
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0035 0.0226 0.0287
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0035 0.0226 0.0454
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0083 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0035 0.0226 0.0226
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0035 0.0226 0.0287
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0083 1
Brugia malayi K+ channel tetramerisation domain containing protein 0.0019 0.0031 0.0062
Brugia malayi K+ channel tetramerisation domain containing protein 0.0019 0.0031 0.0062
Onchocerca volvulus 0.0019 0.0031 0.3749
Loa Loa (eye worm) hypothetical protein 0.0035 0.0226 0.0226
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0019 0.0031 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0019 0.0031 1
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0.0031 1
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0226 0.0287
Echinococcus granulosus BTB:POZ domain containing protein 0.0019 0.0031 0.0039
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0083 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0083 1
Plasmodium vivax kelch protein K13, putative 0.0019 0.0031 1
Schistosoma mansoni voltage-gated potassium channel 0.0429 0.4984 0.6312
Brugia malayi K+ channel tetramerisation domain containing protein 0.0019 0.0031 0.0062
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0019 0.0031 0.0039
Brugia malayi MH2 domain containing protein 0.0116 0.1205 0.2417
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0845 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0083 1
Loa Loa (eye worm) hypothetical protein 0.0845 1 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0429 0.4984 1
Toxoplasma gondii kelch repeat and K+ channel tetramerisation domain containing protein 0.0019 0.0031 0.0031
Onchocerca volvulus 0.0019 0.0031 0.3749
Echinococcus granulosus potassium voltage gated channel protein 0.0035 0.0226 0.0287
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0083 1
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0035 0.0226 0.0287
Echinococcus granulosus voltage gated potassium channel 0.0035 0.0226 0.0287
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0226 0.0287
Echinococcus multilocularis BTB:POZ domain containing protein 0.0019 0.0031 0.0039
Loa Loa (eye worm) hypothetical protein 0.0845 1 1
Echinococcus multilocularis BTB:POZ domain containing protein KCTD16 0.0019 0.0031 0.0039
Schistosoma mansoni vesicular amine transporter 0.0035 0.0226 0.0287
Echinococcus multilocularis microtubule associated protein 2 0.067 0.7896 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0035 0.0226 0.0287
Onchocerca volvulus 0.0023 0.0083 1
Brugia malayi K+ channel tetramerisation domain containing protein 0.0019 0.0031 0.0062
Schistosoma mansoni voltage-gated potassium channel 0.0429 0.4984 0.6312
Echinococcus granulosus shaker cognate 0.0035 0.0226 0.0287
Loa Loa (eye worm) hypothetical protein 0.0017 0.0012 0.0012
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1205 0.1205
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0389 0.0781
Loa Loa (eye worm) potassium channel tetramerisation domain containing 3 0.0019 0.0031 0.0031
Schistosoma mansoni potassium channel tetramerization domain-containing 0.0019 0.0031 0.0039
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0226 0.0287
Loa Loa (eye worm) K+ channel tetramerisation domain-containing protein 0.0019 0.0031 0.0031
Schistosoma mansoni edp1-related 0.0019 0.0031 0.0039
Loa Loa (eye worm) K+ channel tetramerisation domain-containing protein 0.0019 0.0031 0.0031
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0226 0.0287
Loa Loa (eye worm) hypothetical protein 0.0033 0.0204 0.0204
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0019 0.0031 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 5.6 uM Effective dose required for relaxation of the 30 mM KCl-induced contraction of rat aortic rings ChEMBL. 12852765
IC50 (functional) = 4 uM Concentration required to inhibit insulin release in rat ChEMBL. 12852765
ND (functional) 0 Inhibition of residual insulin release from rat pancreatic islets in the presence of 16.7mM glucose at 0.1 microM concentration; Not determined ChEMBL. 12852765
RIS (functional) = 4 % Percent inhibition of residual insulin release from rat pancreatic islets in the presence of 16.7mM glucose at 50 microM concentration ChEMBL. 12852765
RIS (functional) = 26.8 % Percent inhibition of residual insulin release from rat pancreatic islets in the presence of 16.7mM glucose at 10 microM concentration ChEMBL. 12852765
RIS (functional) = 92.5 % Percent inhibition of residual insulin release from rat pancreatic islets in the presence of 16.7mM glucose at 1 microM concentration ChEMBL. 12852765
Selectivity (functional) = 1.4 Estimated selectivity ratio of ED50 and IC50 in rat was calculated ChEMBL. 12852765

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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