Detailed information for compound 1422575

Basic information

Technical information
  • TDR Targets ID: 1422575
  • Name: 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[3-(6,7, 8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepi n-3-yl)phenyl]acetamide
  • MW: 433.526 | Formula: C23H23N5O2S
  • H donors: 2 H acceptors: 4 LogP: 2.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(c1)c1nnc2n1CCCCC2
  • InChi: 1S/C23H23N5O2S/c29-21(14-19-23(30)25-17-9-3-4-10-18(17)31-19)24-16-8-6-7-15(13-16)22-27-26-20-11-2-1-5-12-28(20)22/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,24,29)(H,25,30)
  • InChiKey: RQUVCQDNMLWFIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-keto-4H-1,4-benzothiazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]acetamide
  • 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]ethanamide
  • MLS000880012
  • MLS000058488
  • SMR000068091
  • T5335172

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
Leishmania major DNA polymerase eta, putative 0.0023 0.0125 1
Loa Loa (eye worm) ammd protein 0.0021 0.0103 0.0103
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0125 0.0125
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0125 0.1825
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0125 0.0942
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0052 0.036 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0125 0.0851
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0021 0.0103 0.1064
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0125 0.0851
Giardia lamblia Replication factor C, subunit 1 0.0052 0.036 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0125 0.1825
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.019 0.019
Trypanosoma brucei unspecified product 0.0023 0.0125 0.0942
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.036 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.122 1 1
Schistosoma mansoni hypothetical protein 0.0027 0.0152 0.0152
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6811 0.6811
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0125 0.0942
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0052 0.036 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0073 0.0073
Loa Loa (eye worm) aryl-acylamidase 0.0021 0.0103 0.0103
Brugia malayi Latrophilin receptor protein 2 0.0031 0.019 0.2073
Brugia malayi RNA binding protein 0.0068 0.0493 0.538
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.122 1 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0052 0.036 1
Mycobacterium tuberculosis Probable lipase LipH 0.0021 0.0103 0.5834
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0493 0.0493
Brugia malayi TAR-binding protein 0.0068 0.0493 0.538
Echinococcus granulosus nibrin 0.0052 0.036 0.036
Echinococcus multilocularis dna polymerase eta 0.0023 0.0125 0.0125
Trypanosoma brucei RNA helicase, putative 0.0093 0.0699 1
Brugia malayi aryl-acylamidase 0.0021 0.0103 0.1128
Loa Loa (eye worm) hypothetical protein 0.0052 0.036 0.036
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.036 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0052 0.036 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0493 0.0493
Echinococcus granulosus GPCR family 2 0.0031 0.019 0.019
Echinococcus multilocularis GPCR, family 2 0.0031 0.019 0.019
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0052 0.036 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.036 0.036
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0021 0.0103 0.1064
Treponema pallidum DNA ligase (lig) 0.0052 0.036 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0125 0.1367
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0125 0.1825
Echinococcus granulosus dna polymerase eta 0.0023 0.0125 0.0125
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0052 0.036 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0125 0.0125
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0745 0.0745
Toxoplasma gondii ATPase, AAA family protein 0.0052 0.036 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0073 0.0073
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0052 0.036 1
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0021 0.0103 0.1064
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0493 0.0493
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6811 0.6811
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0029 0.0176 0.0176
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.0917 0.0917
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0125 0.0125
Chlamydia trachomatis DNA ligase 0.0052 0.036 0.5
Leishmania major ecotin, putative 0.0021 0.0103 0.5834
Entamoeba histolytica hypothetical protein 0.0052 0.036 1
Echinococcus multilocularis replication factor c subunit 1 0.0052 0.036 0.036
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0125 0.0942
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0073 0.0073
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0021 0.0103 0.1064
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.0103 0.0103
Schistosoma mansoni hypothetical protein 0.0031 0.019 0.019
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0023 0.0125 0.0125
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0052 0.036 0.4653
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.0917 0.0917
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0125 0.1825
Schistosoma mansoni DNA polymerase eta 0.0023 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0052 0.036 0.036
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0125 0.1367
Echinococcus granulosus tar DNA binding protein 0.0068 0.0493 0.0493
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0493 0.0493
Brugia malayi isocitrate dehydrogenase 0.0017 0.0073 0.0795
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0125 0.0125
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0021 0.0103 0.0597
Brugia malayi hypothetical protein 0.0052 0.036 0.393
Onchocerca volvulus 0.0052 0.036 1
Schistosoma mansoni DNA ligase IV 0.0052 0.036 0.036
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0125 0.1825
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0745 0.8131
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0052 0.036 1
Schistosoma mansoni hypothetical protein 0.0031 0.019 0.019
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0493 0.0493
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0073 0.0114
Trypanosoma cruzi FHA domain containing protein, putative 0.0052 0.036 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Mycobacterium tuberculosis Possible lipase LipU 0.0021 0.0103 0.5834
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0067 0.0488 0.0488
Brugia malayi topoisomerase 0.0052 0.036 0.393
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0073 0.0073
Brugia malayi DKFZp564C0469 protein 0.0052 0.036 0.393
Schistosoma mansoni hypothetical protein 0.0031 0.019 0.019
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0073 0.0073
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.036 1
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0073 0.0795
Echinococcus granulosus replication factor c subunit 1 0.0052 0.036 0.036
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6811 0.6811
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0021 0.0103 0.5834
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0125 1
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.036 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.122 1 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0052 0.036 1
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0021 0.0103 0.5834
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0125 0.0125
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0073 0.0073
Mycobacterium tuberculosis Probable esterase LipC 0.0021 0.0103 0.5834
Loa Loa (eye worm) hypothetical protein 0.0098 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0052 0.036 0.036
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0021 0.0103 0.1064
Schistosoma mansoni chromosome transmission fidelity factor 0.0052 0.036 0.036
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0052 0.036 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0052 0.036 0.393
Brugia malayi hypothetical protein 0.0052 0.036 0.393
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0493 0.0493
Schistosoma mansoni hypothetical protein 0.0031 0.019 0.019
Echinococcus granulosus dna polymerase kappa 0.0023 0.0125 0.0125
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0125 0.0942
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0125 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.036 0.036
Brugia malayi Pax transcription activation domain interacting protein 0.0052 0.036 0.393
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0745 0.8131
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.036 1
Plasmodium falciparum replication factor C subunit 1, putative 0.0052 0.036 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.036 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0125 0.0851
Leishmania major hypothetical protein, conserved 0.0021 0.0103 0.5834
Schistosoma mansoni topbp1 0.0052 0.036 0.036
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0021 0.0103 0.5834
Leishmania major DNA polymerase kappa, putative 0.0023 0.0125 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.019 0.019
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0493 0.0493
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0488 0.5327
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.019 0.2073
Mycobacterium tuberculosis Probable esterase LipM 0.0021 0.0103 0.5834
Echinococcus multilocularis hormone sensitive lipase 0.122 1 1
Plasmodium vivax replication factor C subunit 1, putative 0.0052 0.036 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0029 0.0176 0.0176
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0052 0.036 0.036
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0125 0.0942
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0021 0.0103 0.5834
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0021 0.0103 0.1064
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0125 1
Schistosoma mansoni topbp1 0.0052 0.036 0.036
Loa Loa (eye worm) hypothetical protein 0.122 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0073 0.0114
Echinococcus multilocularis nibrin 0.0052 0.036 0.036
Mycobacterium tuberculosis Possible esterase LipW 0.0021 0.0103 0.5834
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0493 0.538
Brugia malayi MH2 domain containing protein 0.0119 0.0917 1
Schistosoma mansoni hypothetical protein 0.0067 0.0488 0.0488
Mycobacterium tuberculosis Probable esterase LipO 0.0021 0.0103 0.5834
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0021 0.0103 0.5834
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.019 0.019
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0125 0.0125
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0021 0.0103 0.5834
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0125 0.0851
Loa Loa (eye worm) RNA binding protein 0.0068 0.0493 0.0493
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0493 0.0493
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.036 1
Trichomonas vaginalis replication factor C large subunit, putative 0.0052 0.036 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.019 0.019
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.019 0.019

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 33.8078 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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