TDR Targets

Basic information

Technical information

TDR Targets ID: 1627449
Name: 2-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-2, 3-dihydro-1,5-benzothiazepine
MW: 409.5 | Formula: C26H19NO2S
H donors: 0 H acceptors: 0 LogP: 6.14 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc2c(c1)N=C(CC(S2)c1ccc2c(c1)OCO2)c1cccc2c1cccc2
InChi: 1S/C26H19NO2S/c1-2-8-19-17(6-1)7-5-9-20(19)22-15-26(30-25-11-4-3-10-21(25)27-22)18-12-13-23-24(14-18)29-16-28-23/h1-14,26H,15-16H2
InChiKey: JTOZVFYVXSCPIW-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-(1,3-benzodioxol-5-yl)-4-(1-naphthyl)-2,3-dihydro-1,5-benzothiazepine
NCI60_006233
NSC621358

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0994	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.021	0.113	0.039
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0994	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0792	0.771	0.7672
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0188	0.0888	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0333	0.2531	0.2407
Loa Loa (eye worm)	phosphatidylinositol 3	0.0994	1	1
Loa Loa (eye worm)	hypothetical protein	0.0188	0.0888	0.0793
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0188	0.0888	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0646	0.6057	0.5992
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0333	0.2531	0.2407
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0994	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0333	0.2531	0.2454
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0536	0.4821	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0588	0.5411	0.5335
Trichomonas vaginalis	conserved hypothetical protein	0.021	0.113	0.0984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.5477	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0888	0.0737
Loa Loa (eye worm)	phosphatidylinositol 3	0.0333	0.2531	0.2454
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0792	0.771	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.7701	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0537	0.483	0.4745
Schistosoma mansoni	hypothetical protein	0.0145	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.63	0.6239
Toxoplasma gondii	target of rapamycin (TOR), putative	0.074	0.712	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0888	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0188	0.0888	0.0793
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0537	0.483	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.7701	0.7663
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.047	0.4077	0.35
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0994	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0994	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0333	0.2531	0.2215
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1052	0.096
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0994	1	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0994	1	1
Echinococcus multilocularis	serine protein kinase ATM	0.0188	0.0888	0.0793
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0849	0.8357	0.833
Giardia lamblia	GTOR	0.0994	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.5477	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0536	0.4821	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0537	0.483	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.7701	0.7663
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0792	0.771	0.7487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0588	0.5411	0.5335
Loa Loa (eye worm)	hypothetical protein	0.021	0.113	0.1039
Trichomonas vaginalis	conserved hypothetical protein	0.0145	0.0405	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0333	0.2531	0.2407
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0188	0.0888	0.0793
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0536	0.4821	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0537	0.483	0.4745
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0163	0.0061
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0145	0.0405	0.0306
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.712	0.7073
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0994	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0188	0.0888	0.0888
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0145	0.0405	0.0306
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.7701	0.7663
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0405	0.0306
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0333	0.2531	0.1803
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0333	0.2531	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.7701	0.7663
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0188	0.0888	0.0737
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0267	0.1777	0.1641
Echinococcus granulosus	serine protein kinase ATM	0.0188	0.0888	0.0793
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0333	0.2531	0.2454
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0333	0.2531	0.1803
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0333	0.2531	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0594	0.5477	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0333	0.2531	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0333	0.2531	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0994	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0888	0.0737
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0994	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0413	0.343	0.279
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0888	0.0737
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0994	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0333	0.2531	0.2531
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0888	0.0503

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.151	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (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

ChEMBL: CHEMBL1999192

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.

Detailed information for compound 1627449