Detailed information for compound 1331320

Basic information

Technical information
  • TDR Targets ID: 1331320
  • Name: 3-(4-methylpiperazine-1-carbonyl)-5-prop-2-en ylbenzo[b][1,4]benzothiazepin-6-one
  • MW: 393.502 | Formula: C22H23N3O2S
  • H donors: 0 H acceptors: 2 LogP: 3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN1c2cc(ccc2Sc2c(C1=O)cccc2)C(=O)N1CCN(CC1)C
  • InChi: 1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23(2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3
  • InChiKey: WWDATGFAYIDQCQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-allyl-3-(4-methylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
  • 5-allyl-3-[(4-methyl-1-piperazinyl)-oxomethyl]-6-benzo[b][1,4]benzothiazepinone
  • 3-(4-methylpiperazin-1-yl)carbonyl-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one
  • 10-allyl-8-[(4-methylpiperazin-1-yl)carbonyl]dibenzo[b,f][1,4]thiazepin-11(10H)-one
  • MLS000046709
  • SMR000032720

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0.0046 1
Leishmania major hypothetical protein, conserved 0.0027 0.0046 1
Echinococcus multilocularis sphingosine kinase 1 0.0695 0.7029 0.7029
Plasmodium vivax diacylglycerol kinase, putative 0.0027 0.0046 1
Mycobacterium ulcerans hypothetical protein 0.0695 0.7029 1
Trypanosoma cruzi Sphingosine kinase 0.0027 0.0046 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.034 0.0484
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0027 0.0046 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0027 0.0046 1
Loa Loa (eye worm) ceramide kinase 0.0027 0.0046 0.0065
Plasmodium falciparum diacylglycerol kinase, putative 0.0027 0.0046 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0027 0.0046 0.0046
Mycobacterium ulcerans diacylglycerol kinase 0.0027 0.0046 0.0065
Onchocerca volvulus Ceramide kinase 1 homolog 0.0027 0.0046 0.5
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0027 0.0046 0.0046
Schistosoma mansoni diacylglycerol kinase theta 0.0027 0.0046 0.0065
Plasmodium vivax diacylglycerol kinase, putative 0.0027 0.0046 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0027 0.0046 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.034 0.034
Leishmania major hypothetical protein, conserved 0.0027 0.0046 1
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0027 0.0046 0.0065
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0027 0.0046 0.0065
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0027 0.0046 1
Entamoeba histolytica hypothetical protein, conserved 0.0695 0.7029 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0027 0.0046 0.0065
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0065
Brugia malayi hypothetical protein 0.0027 0.0046 0.1341
Leishmania major diacylglycerol kinase-like protein 0.0027 0.0046 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0027 0.0046 0.0065
Trichomonas vaginalis sphingosine kinase, putative 0.0027 0.0046 1
Trichomonas vaginalis bmru protein, putative 0.0027 0.0046 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus multilocularis ceramide kinase 0.0027 0.0046 0.0046
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0027 0.0046 0.0046
Leishmania major diacylglycerol kinase, putative 0.0027 0.0046 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0027 0.0046 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.034 0.0484
Schistosoma mansoni sphingosine kinase A B 0.0695 0.7029 1
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0027 0.0046 0.0065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.034 0.0484
Entamoeba histolytica diacylglycerol kinase, putative 0.0027 0.0046 0.0065
Onchocerca volvulus 0.0027 0.0046 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.034 0.0484
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.034 0.0484
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0065
Mycobacterium tuberculosis Diacylglycerol kinase 0.0027 0.0046 0.0065
Schistosoma mansoni hypothetical protein 0.0027 0.0046 0.0065
Leishmania major sphingosine kinase A, B, putative 0.0027 0.0046 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0046 1
Brugia malayi diacylglycerol kinase 0.0027 0.0046 0.1341
Loa Loa (eye worm) hypothetical protein 0.0695 0.7029 1
Trichomonas vaginalis sphingosine kinase, putative 0.0027 0.0046 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0065
Loa Loa (eye worm) diacylglycerol kinase 2 0.0027 0.0046 0.0065
Echinococcus granulosus Diacylglycerol kinase zeta 0.0027 0.0046 0.0065
Trichomonas vaginalis bmru protein, putative 0.0027 0.0046 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0027 0.0046 1
Brugia malayi Diacylglycerol kinase protein 2 0.0027 0.0046 0.1341
Entamoeba histolytica diacylglycerol kinase, putative 0.0027 0.0046 0.0065
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0027 0.0046 0.0065
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0027 0.0046 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0027 0.0046 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.034 0.0484
Echinococcus granulosus ceramide kinase 0.0027 0.0046 0.0065
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0027 0.0046 1
Mycobacterium tuberculosis Conserved protein 0.0695 0.7029 1
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0027 0.0046 1
Brugia malayi Ceramide kinase 0.0027 0.0046 0.1341
Trypanosoma brucei Sphingosine kinase 0.0027 0.0046 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.034 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0027 0.0046 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0027 0.0046 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0027 0.0046 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0027 0.0046 0.0065
Brugia malayi diacylglycerol kinase 0.0027 0.0046 0.1341
Schistosoma mansoni sphingoid long chain base kinase 0.0695 0.7029 1
Trypanosoma brucei diacylglycerol kinase, putative 0.0027 0.0046 1
Schistosoma mansoni diacylglycerol kinase theta 0.0027 0.0046 0.0065
Trypanosoma brucei hypothetical protein, conserved 0.0027 0.0046 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0027 0.0046 1
Trypanosoma cruzi Sphingosine kinase 0.0027 0.0046 1
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0027 0.0046 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.034 0.034
Echinococcus granulosus sphingosine kinase 1 0.0695 0.7029 1
Brugia malayi Eye-specific diacylglycerol kinase 0.0027 0.0046 0.1341

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.6513 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 9.285 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 (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.