Detailed information for compound 1327863

Basic information

Technical information
  • TDR Targets ID: 1327863
  • Name: 6,8-dimethyl-N-[3-(4-methylpiperazin-1-yl)pro pyl]benzo[b][1,4]benzothiazepine-3-carboxamid e
  • MW: 422.586 | Formula: C24H30N4OS
  • H donors: 1 H acceptors: 1 LogP: 3.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCCNC(=O)c1ccc2c(c1)N=C(C)c1c(S2)ccc(c1)C
  • InChi: 1S/C24H30N4OS/c1-17-5-7-22-20(15-17)18(2)26-21-16-19(6-8-23(21)30-22)24(29)25-9-4-10-28-13-11-27(3)12-14-28/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,29)
  • InChiKey: NIVLACLCCNTJGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6,8-dimethyl-N-[3-(4-methyl-1-piperazinyl)propyl]-3-benzo[b][1,4]benzothiazepinecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Brugia malayi Calcitonin receptor-like protein seb-1 0.1608 0.6903 0.6903
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0509 0.1684 0.4857
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1608 0.6903 0.6903
Loa Loa (eye worm) MH2 domain-containing protein 0.2261 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.058 0.2021 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0509 0.1684 0.1684
Onchocerca volvulus 0.0476 0.1529 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0885 0.3468 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0867 0.3382 0.3382
Echinococcus multilocularis peptidase Clp (S14 family) 0.058 0.2021 0.5828
Loa Loa (eye worm) hypothetical protein 0.1099 0.4487 0.4487
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 1
Trypanosoma brucei PAB1-binding protein , putative 0.0344 0.0904 0.5
Echinococcus granulosus peptidase Clp S14 family 0.058 0.2021 0.5828
Schistosoma mansoni peptidase Clp (S14 family) 0.0885 0.3468 0.7728
Loa Loa (eye worm) RNA binding protein 0.0867 0.3382 0.3382
Loa Loa (eye worm) TAR-binding protein 0.0867 0.3382 0.3382
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0885 0.3468 1
Loa Loa (eye worm) hypothetical protein 0.0885 0.3468 0.3468
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0509 0.1684 0.4857
Schistosoma mansoni hypothetical protein 0.0509 0.1684 0.3753
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0154 0.0002 0.0006
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 1
Brugia malayi RNA binding protein 0.0867 0.3382 0.3382
Brugia malayi hypothetical protein 0.0344 0.0904 0.0904
Loa Loa (eye worm) hypothetical protein 0.0344 0.0904 0.0904
Brugia malayi glutaminase DH11.1 0.028 0.0599 0.0599
Loa Loa (eye worm) transcription factor SMAD2 0.2261 1 1
Schistosoma mansoni tar DNA-binding protein 0.0867 0.3382 0.7538
Schistosoma mansoni tar DNA-binding protein 0.0867 0.3382 0.7538
Brugia malayi Probable ClpP-like protease 0.0885 0.3468 0.3468
Brugia malayi Latrophilin receptor protein 2 0.0509 0.1684 0.1684
Brugia malayi latrophilin 2 splice variant baaae 0.1099 0.4487 0.4487
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.058 0.2021 0.4744
Loa Loa (eye worm) glutaminase 2 0.028 0.0599 0.0599
Schistosoma mansoni hypothetical protein 0.0154 0.0002 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0867 0.3382 0.7538
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 0.5
Schistosoma mansoni glutaminase 0.028 0.0599 0.1334
Schistosoma mansoni tar DNA-binding protein 0.0867 0.3382 0.7538
Loa Loa (eye worm) glutaminase 0.028 0.0599 0.0599
Trichomonas vaginalis glutaminase, putative 0.028 0.0599 0.5
Brugia malayi hypothetical protein 0.0476 0.1529 0.1529
Brugia malayi hypothetical protein 0.0222 0.0324 0.0324
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1608 0.6903 0.6903
Schistosoma mansoni hypothetical protein 0.1099 0.4487 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0509 0.1684 0.1684
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0885 0.3468 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0509 0.1684 0.4857
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0344 0.0904 0.0685
Plasmodium falciparum ataxin-2 like protein, putative 0.0344 0.0904 0.0685
Brugia malayi RNA recognition motif domain containing protein 0.0867 0.3382 0.3382
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0885 0.3468 1
Leishmania major hypothetical protein, conserved 0.0344 0.0904 0.5
Brugia malayi TAR-binding protein 0.0867 0.3382 0.3382
Plasmodium falciparum ataxin-2 like protein, putative 0.0344 0.0904 0.0685
Loa Loa (eye worm) hypothetical protein 0.0509 0.1684 0.1684
Trypanosoma cruzi PAB1-binding protein , putative 0.0344 0.0904 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0509 0.1684 0.4857
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0885 0.3468 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0885 0.3468 1
Schistosoma mansoni hypothetical protein 0.0509 0.1684 0.3753
Plasmodium vivax ataxin-2 like protein, putative 0.0344 0.0904 0.0685
Schistosoma mansoni hypothetical protein 0.0509 0.1684 0.3753
Echinococcus granulosus GPCR family 2 0.0509 0.1684 0.4857
Loa Loa (eye worm) hypothetical protein 0.1608 0.6903 0.6903
Echinococcus multilocularis GPCR, family 2 0.0509 0.1684 0.4857
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.058 0.2021 0.5
Schistosoma mansoni tar DNA-binding protein 0.0867 0.3382 0.7538
Trypanosoma cruzi PAB1-binding protein , putative 0.0344 0.0904 0.5
Echinococcus granulosus tar DNA binding protein 0.0867 0.3382 0.9754
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0885 0.3468 1
Schistosoma mansoni hypothetical protein 0.0509 0.1684 0.3753
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0154 0.0002 0.0006
Echinococcus multilocularis tar DNA binding protein 0.0867 0.3382 0.9754
Loa Loa (eye worm) hypothetical protein 0.0476 0.1529 0.1529

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1413 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) 4.6535 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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