Detailed information for compound 1318996

Basic information

Technical information
  • TDR Targets ID: 1318996
  • Name: 5-[(2-chloro-6-fluorophenyl)methyl]-N,N-dieth yl-6-oxobenzo[b][1,4]benzothiazepine-3-carbox amide
  • MW: 468.971 | Formula: C25H22ClFN2O2S
  • H donors: 0 H acceptors: 2 LogP: 5.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1c(S2)cccc1)CC
  • InChi: 1S/C25H22ClFN2O2S/c1-3-28(4-2)24(30)16-12-13-23-21(14-16)29(15-18-19(26)9-7-10-20(18)27)25(31)17-8-5-6-11-22(17)32-23/h5-14H,3-4,15H2,1-2H3
  • InChiKey: RDSSRYLOYVFPHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(2-chloro-6-fluoro-phenyl)methyl]-N,N-diethyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide
  • 5-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide
  • 5-(2-chloro-6-fluoro-benzyl)-N,N-diethyl-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide
  • C380-0603
  • NCGC00108160-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis 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
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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.005 0.0357 0.0915
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0193 0.0169
Echinococcus granulosus acetylcholinesterase 0.0295 0.3369 0.3354
Schistosoma mansoni alpha glucosidase 0.0036 0.0193 0.0193
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0193 0.5
Brugia malayi Carboxylesterase family protein 0.0295 0.3369 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0485 0.0462
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0085 0.0785 0.2207
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.005 0.0357 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 0.1765 0.1746
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0193 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0485 0.0462
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.019 0.0166
Loa Loa (eye worm) solute carrier family 6 member 4 0.0085 0.0785 0.233
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0193 0.0571
Loa Loa (eye worm) carboxylesterase 0.0295 0.3369 1
Echinococcus granulosus acetylcholinesterase 0.0295 0.3369 0.3354
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0193 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.005 0.0357 0.0334
Schistosoma mansoni bromodomain containing protein 0.0064 0.0529 0.0529
Echinococcus multilocularis acetylcholinesterase 0.0295 0.3369 0.3354
Loa Loa (eye worm) hypothetical protein 0.0085 0.0785 0.233
Schistosoma mansoni alpha-glucosidase 0.0141 0.1484 0.1484
Echinococcus multilocularis serotonin transporter 0.0085 0.0785 0.0763
Brugia malayi Glycosyl hydrolases family 31 protein 0.0164 0.1765 0.5163
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 0.1765 0.5239
Echinococcus multilocularis neuroligin 0.005 0.0357 0.0334
Echinococcus granulosus neuroligin 0.005 0.0357 0.0334
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Brugia malayi Bromodomain containing protein 0.0039 0.0219 0.0501
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1518 0.4506
Onchocerca volvulus 0.0095 0.0913 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0357 0.0357
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0024 0.0024
Echinococcus granulosus serotonin transporter 0.0085 0.0785 0.0763
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0193 0.5
Brugia malayi Carboxylesterase family protein 0.005 0.0357 0.0915
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.005 0.0357 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0785 0.233
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0193 0.0169
Brugia malayi Carboxylesterase family protein 0.0295 0.3369 1
Brugia malayi Bromodomain containing protein 0.0076 0.0674 0.1874
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0193 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1518 0.4506
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.005 0.0357 0.5
Loa Loa (eye worm) carboxylesterase 0.005 0.0357 0.1058
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0085 0.0785 0.0785
Echinococcus granulosus family S9 non peptidase ue S09 family 0.005 0.0357 0.0334
Loa Loa (eye worm) hypothetical protein 0.0043 0.0273 0.0811
Brugia malayi MH2 domain containing protein 0.0144 0.1518 0.4418
Loa Loa (eye worm) hypothetical protein 0.0085 0.0785 0.233
Schistosoma mansoni neuroligin 3 (S09 family) 0.005 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Echinococcus granulosus BC026374 protein S09 family 0.005 0.0357 0.0334
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.1765 0.1746
Loa Loa (eye worm) acetylcholinesterase 1 0.0295 0.3369 1
Brugia malayi Carboxylesterase family protein 0.005 0.0357 0.0915
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Loa Loa (eye worm) hypothetical protein 0.0295 0.3369 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0357 0.0357
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0295 0.3369 0.3369
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.1765 0.1746
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.005 0.0357 0.0334
Schistosoma mansoni acetylcholinesterase 0.005 0.0357 0.0357
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.005 0.0357 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0295 0.3369 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0085 0.0785 0.0785
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0193 0.0421
Loa Loa (eye worm) serotonin transporter b 0.0085 0.0785 0.233
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Schistosoma mansoni BC026374 protein (S09 family) 0.005 0.0357 0.0357
Brugia malayi Carboxylesterase family protein 0.005 0.0357 0.0915
Schistosoma mansoni gliotactin 0.005 0.0357 0.0357
Trypanosoma brucei glucosidase, putative 0.0036 0.0193 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Schistosoma mansoni alpha-glucosidase 0.0141 0.1484 0.1484
Echinococcus multilocularis carboxylesterase 5A 0.0295 0.3369 0.3354
Mycobacterium ulcerans carboxylesterase, LipT 0.005 0.0357 0.5
Brugia malayi hypothetical protein 0.005 0.0357 0.0915
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Echinococcus granulosus carboxylesterase 5A 0.0295 0.3369 0.3354
Loa Loa (eye worm) hypothetical protein 0.0071 0.0621 0.1844
Loa Loa (eye worm) hypothetical protein 0.0039 0.022 0.0653
Loa Loa (eye worm) carboxylesterase 0.005 0.0357 0.1058
Echinococcus granulosus para nitrobenzyl esterase 0.005 0.0357 0.0334
Loa Loa (eye worm) hypothetical protein 0.0041 0.0249 0.074
Treponema pallidum sodium- and chloride- dependent transporter 0.0085 0.0785 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0193 0.5
Echinococcus multilocularis acetylcholinesterase 0.0295 0.3369 0.3354
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.019 0.0166
Loa Loa (eye worm) norepinephrine transporter 0.0085 0.0785 0.233
Mycobacterium tuberculosis Carboxylesterase LipT 0.005 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0357 0.1058
Echinococcus multilocularis para nitrobenzyl esterase 0.005 0.0357 0.0334
Onchocerca volvulus 0.0085 0.0785 0.7701

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.0251 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) 15.8489 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) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): Confirmation of Cherrypicks. (Class of assay: confirmatory) 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): Cherrypicks in WT IDH1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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