Detailed information for compound 273314

Basic information

Technical information
  • TDR Targets ID: 273314
  • Name: [8-chloro-5-(2-dimethylaminoethyl)-2-(4-metho xyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepi n-3-yl] formate
  • MW: 434.936 | Formula: C21H23ClN2O4S
  • H donors: 0 H acceptors: 2 LogP: 3.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=COC1C(Sc2c(N(C1=O)CCN(C)C)ccc(c2)Cl)c1ccc(cc1)OC
  • InChi: 1S/C21H23ClN2O4S/c1-23(2)10-11-24-17-9-6-15(22)12-18(17)29-20(19(21(24)26)28-13-25)14-4-7-16(27-3)8-5-14/h4-9,12-13,19-20H,10-11H2,1-3H3
  • InChiKey: VWJOIQMPGNLVCM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • formic acid [8-chloro-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • [8-chloro-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] methanoate
  • formic acid [8-chloro-5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.2398 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Echinococcus granulosus uridine phosphorylase 1 0.0497 0.1948 0.1919
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0497 0.1948 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Loa Loa (eye worm) hypothetical protein 0.1902 0.7897 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1902 0.7897 0.789
Toxoplasma gondii phosphorylase family protein 0.0497 0.1948 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0073 0.0153 0.015
Brugia malayi flavodoxin family protein 0.0073 0.0153 0.0118
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.2398 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0497 0.1948 0.5
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0497 0.1948 0.2433
Trypanosoma brucei uridine phosphorylase 0.0497 0.1948 1
Toxoplasma gondii phosphorylase family protein 0.0497 0.1948 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0497 0.1948 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.2398 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.2398 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0045 0.0035 0.0035
Schistosoma mansoni uridine phosphorylase 0.0497 0.1948 0.1948
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0073 0.0153 0.0118
Brugia malayi FAD binding domain containing protein 0.0073 0.0153 0.0118
Entamoeba histolytica hypothetical protein 0.0497 0.1948 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.2398 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1902 0.7897 0.789
Trichomonas vaginalis sulfite reductase, putative 0.0073 0.0153 0.0035
Echinococcus multilocularis purine nucleoside phosphorylase 0.1902 0.7897 0.789
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.2398 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.2398 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Trichomonas vaginalis conserved hypothetical protein 0.0497 0.1948 0.1852
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0497 0.1948 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0497 0.1948 0.1852
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0497 0.1948 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0497 0.1948 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0497 0.1948 1
Schistosoma mansoni cytochrome P450 reductase 0.0073 0.0153 0.0153
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0073 0.0153 0.0191
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2398 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2398 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0073 0.0153 0.0118
Loa Loa (eye worm) uridine phosphorylase 0.0497 0.1948 0.2433
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0497 0.1948 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0497 0.1948 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.0497 0.1948 0.1919
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0497 0.1948 0.1919
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0497 0.1948 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0497 0.1948 0.5
Brugia malayi uridine phosphorylase family protein 0.0497 0.1948 0.1919
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Chlamydia trachomatis AMP nucleosidase 0.0497 0.1948 1
Brugia malayi MTAP 0.0497 0.1948 0.1919
Schistosoma mansoni methylthioadenosine phosphorylase 0.0497 0.1948 0.1948
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0073 0.0153 0.0191
Treponema pallidum pfs protein (pfs) 0.0497 0.1948 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0497 0.1948 0.1852
Schistosoma mansoni methylthioadenosine phosphorylase 0.0497 0.1948 0.1948
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0073 0.0153 0.0118
Schistosoma mansoni purine nucleoside phosphorylase 0.2398 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2398 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0497 0.1948 0.1852
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0073 0.0153 0.0118
Echinococcus multilocularis uridine phosphorylase 1 0.0497 0.1948 0.1919
Schistosoma mansoni purine nucleoside phosphorylase 0.2398 1 1
Giardia lamblia UPL-1 0.0497 0.1948 0.1852
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0497 0.1948 1
Leishmania major nucleoside phosphorylase-like protein 0.0497 0.1948 1
Treponema pallidum uridine phosphorylase (udp) 0.0497 0.1948 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0497 0.1948 0.1948
Echinococcus multilocularis purine nucleoside phosphorylase 0.2398 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0497 0.1948 0.5
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0497 0.1948 0.1823
Leishmania major methylthioadenosine phosphorylase, putative 0.0497 0.1948 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0153 0.015
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0497 0.1948 0.1823
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0497 0.1948 0.1852
Schistosoma mansoni uridine phosphorylase 0.0497 0.1948 0.1948
Echinococcus multilocularis purine nucleoside phosphorylase 0.2398 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0497 0.1948 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0497 0.1948 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0497 0.1948 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2398 1 1
Leishmania major p450 reductase, putative 0.0073 0.0153 0.0191

Activities

Activity type Activity value Assay description Source Reference
Change in blood pressure (functional) = -72.7 delta mmHg Hypotensive activity in SHR(spontaneously hypertensive rats) expressed as change in blood pressure(mmHg) after 4 hr dosing at a concentration of 100 mg/kg ChEMBL. 1995892
Change in blood pressure (functional) = -60 delta mmHg Change in blood pressure in spontaneously hypertensive rats 1 hr following 30 mg/kg p.o. ChEMBL. 1995892
Half duration (functional) = 44 min Antihypertensive activity by the increase in the vertebral blood flow in anesthetized dogs expressed as duration of half of the maximum change in blood flow. ChEMBL. 1995892
Increase in CBF (functional) > 0.5 ml min-1 Increase in the coronary blood flow (CBF) was determined in isolated guinea pig heart at a dose of 100 microg/heart ChEMBL. 1995892
Potency ratio (functional) = 0.73 Antihypertensive activity expressed as the ratio of the potency evaluated by increased vertebral blood flow (VBF) of the compound to that of diltiazem. ChEMBL. 1995892

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

1 literature reference was collected for this gene.

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