Detailed information for compound 1397872

Basic information

Technical information
  • TDR Targets ID: 1397872
  • Name: 7-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihyd ro-1,5-benzothiazepin-4-one
  • MW: 338.252 | Formula: C16H13Cl2NOS
  • H donors: 0 H acceptors: 1 LogP: 4.25 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN1C(=O)CCSc2c1cc(Cl)cc2
  • InChi: 1S/C16H13Cl2NOS/c17-12-3-1-11(2-4-12)10-19-14-9-13(18)5-6-15(14)21-8-7-16(19)20/h1-6,9H,7-8,10H2
  • InChiKey: RTJHIXVKISSNHZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-chloro-5-(4-chlorobenzyl)-2,3-dihydro-1,5-benzothiazepin-4-one
  • 7-chloro-5-(4-chlorobenzyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
  • MLS000326708
  • SMR000179306
  • 10N-334S
  • ZINC01392634

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.5958 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0749 0.0749
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0749 0.0749
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.5958 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0749 0.1257
Echinococcus granulosus intermediate filament protein 0.0033 0.3788 0.6357
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0749 0.1257
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3788 0.3788
Onchocerca volvulus 0.0033 0.3788 0.5
Schistosoma mansoni transcription factor btf3 0.0042 0.5958 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.3788 0.3788
Entamoeba histolytica hypothetical protein 0.0042 0.5958 0.5
Brugia malayi beta-NAC-like protein 0.0042 0.5958 0.5795
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5718 0.5545
Toxoplasma gondii NAC domain-containing protein 0.0042 0.5958 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0749 0.0375
Echinococcus granulosus transcription factor btf3 0.0042 0.5958 1
Brugia malayi intermediate filament protein 0.0033 0.3788 0.3537
Echinococcus multilocularis GPCR, family 2 0.0019 0.0749 0.1257
Echinococcus multilocularis lamin 0.0033 0.3788 0.6357
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.5958 0.5
Loa Loa (eye worm) ICD-1 protein 0.0042 0.5958 0.5958
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.5958 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.3654 0.3654
Onchocerca volvulus 0.0033 0.3788 0.5
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.5958 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.0749 0.1257
Loa Loa (eye worm) hypothetical protein 0.0041 0.5718 0.5718
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3788 0.3788
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0389 0.0389
Schistosoma mansoni lamin 0.0033 0.3788 0.5833
Schistosoma mansoni hypothetical protein 0.0041 0.5718 0.9539
Leishmania major basic transcription factor 3a, putative 0.0042 0.5958 0.5
Schistosoma mansoni lamin 0.0033 0.3788 0.5833
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.5958 0.5
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.5958 0.5
Echinococcus multilocularis transcription factor btf3 0.0042 0.5958 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0749 0.0375
Schistosoma mansoni intermediate filament proteins 0.0033 0.3788 0.5833
Echinococcus multilocularis musashi 0.0033 0.3788 0.6357
Echinococcus granulosus lamin 0.0033 0.3788 0.6357
Echinococcus granulosus lamin dm0 0.0033 0.3788 0.6357
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.5958 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3788 0.3537
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0749 0.1257
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0749 0.1257
Echinococcus multilocularis lamin dm0 0.0033 0.3788 0.6357
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.5958 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.931 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 18.357 um PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) 6.5733 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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 Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 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) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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.

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