TDR Targets

Basic information

Technical information

TDR Targets ID: 1674490
Name: 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1 ]benzothiepin-6-yl)piperazin-1-yl]propanamide
MW: 419.943 | Formula: C21H23ClFN3OS
H donors: 1 H acceptors: 1 LogP: 3.28 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)CCN1CCN(CC1)C1Cc2cc(Cl)ccc2Sc2c1ccc(c2)F
InChi: 1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
InChiKey: YTRZDTTZCDSVOR-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-piperazinyl]propanamide
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propionamide
AE-641/00601025

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cyclin-dependent kinase 8	Starlite/ChEMBL	No references
Homo sapiens	TYRO3 protein tyrosine kinase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K02208 cyclin-dependent kinase 8/11, putative	Get druggable targets OG5_129229	All targets in OG5_129229
Candida albicans	Cyclin-dependent serine/threonin protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Echinococcus multilocularis	cyclin dependent kinase 19	Get druggable targets OG5_129229	All targets in OG5_129229
Loa Loa (eye worm)	gastrulation defective protein 1	Get druggable targets OG5_129229	All targets in OG5_129229
Loa Loa (eye worm)	CMGC/CDK/CDK8 protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Echinococcus granulosus	cyclin dependent kinase 19	Get druggable targets OG5_129229	All targets in OG5_129229
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_132328	All targets in OG5_132328
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129229	All targets in OG5_129229
Candida albicans	Cyclin-dependent serine/threonin protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229

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
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0043	0.2708
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0026	0.0136	0.0226
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0115	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0043	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0256	0.2958	0.491
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0028	0.016	1
Schistosoma mansoni	polyhomeotic	0.0024	0.0115	0.0115
Brugia malayi	jmjC domain containing protein	0.0132	0.1436	0.275
Brugia malayi	coiled-coil like protein 1	0.0024	0.0115	0.0219
Trypanosoma brucei	Present in the outer mitochondrial membrane proteome 24	0.0024	0.0115	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0092	0.0949	0.1576
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0043	0.5
Schistosoma mansoni	ap endonuclease	0.0019	0.0043	0.0043
Onchocerca volvulus	Tankyrase homolog	0.0024	0.0115	0.0219
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0043	0.2708
Trypanosoma cruzi	Kinesin-13 5, putative	0.0024	0.0115	1
Echinococcus multilocularis	Sterile alpha motif type	0.0024	0.0115	0.019
Echinococcus granulosus	lysine specific demethylase 5A	0.009	0.0916	0.1521
Trichomonas vaginalis	c2h2 zinc finger protein, putative	0.0024	0.0115	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0043	0.1292
Brugia malayi	Sphingomyelin synthase-related 1	0.0024	0.0115	0.0219
Trypanosoma cruzi	hypothetical protein	0.0024	0.0115	1
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0024	0.0115	0.019
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0371	0.4366	0.4366
Brugia malayi	bicaudal-C	0.0024	0.0115	0.0219
Schistosoma mansoni	Protein aveugle	0.0024	0.0115	0.0115
Schistosoma mansoni	sex comb on midleg homolog	0.0256	0.2958	0.2958
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0043	0.5
Loa Loa (eye worm)	CHromoDomain protein family member	0.0026	0.0136	0.026
Brugia malayi	hypothetical protein	0.0024	0.0115	0.0219
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0043	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0092	0.0949	0.0949
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0031	0.0199	0.5927
Plasmodium vivax	protein kinase, putative	0.0026	0.013	0.8127
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Loa Loa (eye worm)	AIDA-1b	0.0024	0.0115	0.0219
Schistosoma mansoni	Protein aveugle	0.0024	0.0115	0.0115
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0043	0.3787
Brugia malayi	mbt repeat family protein	0.0267	0.3085	0.591
Schistosoma mansoni	hypothetical protein	0.0024	0.0115	0.0115
Schistosoma mansoni	jumonji/arid domain-containing protein	0.009	0.0916	0.0916
Echinococcus granulosus	pdz domain containing protein	0.0024	0.0115	0.019
Giardia lamblia	Kinesin-13	0.0024	0.0115	1
Trypanosoma cruzi	Kinesin-13 5, putative	0.0024	0.0115	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0043	0.3787
Schistosoma mansoni	hypothetical protein	0.0316	0.3685	0.3685
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0043	0.3787
Brugia malayi	cask-interacting protein 2	0.0024	0.0115	0.0219
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0092	0.0949	0.1818
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0024	0.0115	0.019
Loa Loa (eye worm)	gastrulation defective protein 1	0.0157	0.1747	0.3347
Echinococcus multilocularis	liprin alpha 2	0.0024	0.0115	0.019
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0026	0.0136	0.0226
Loa Loa (eye worm)	toll and interleukin 1 receptor domain-containing protein isoform f	0.0024	0.0115	0.0219
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0043	0.0083
Brugia malayi	Shank2E	0.0024	0.0115	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0026	0.0136	0.0136
Schistosoma mansoni	spingomyelin synthetase-related	0.0024	0.0115	0.0115
Echinococcus granulosus	histone acetyltransferase MYST2	0.0092	0.0949	0.1576
Schistosoma mansoni	lip-related protein (liprin) alpha	0.0024	0.0115	0.0115
Echinococcus granulosus	Sterile alpha motif type	0.0024	0.0115	0.019
Loa Loa (eye worm)	CMGC/CDK/CDK8 protein kinase	0.0158	0.1754	0.336
Schistosoma mansoni	lar interacting protein (lip)-related protein	0.0024	0.0115	0.0115
Loa Loa (eye worm)	mbt repeat family protein	0.0267	0.3085	0.591
Onchocerca volvulus		0.0291	0.3383	0.6481
Brugia malayi	AIDA-1b	0.0024	0.0115	0.0219
Echinococcus multilocularis	polyhomeotic protein 2	0.0024	0.0115	0.019
Echinococcus multilocularis	polyhomeotic proximal chromatin protein	0.0024	0.0115	0.019
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0025	0.0117	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0441	0.522	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0506	0.6024	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0371	0.4366	0.7247
Echinococcus granulosus	liprin alpha 2	0.0024	0.0115	0.019
Brugia malayi	hypothetical protein	0.0024	0.0115	0.0219
Echinococcus granulosus	tumor suppressor p53 binding protein 1	0.0316	0.3685	0.6117
Echinococcus granulosus	Sterile alpha motif SAM	0.0024	0.0115	0.019
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0043	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0256	0.2958	0.491
Echinococcus multilocularis	liprin alpha 2	0.0024	0.0115	0.019
Loa Loa (eye worm)	MBCTL1	0.0092	0.0949	0.1818
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0441	0.522	1
Echinococcus granulosus	histone acetyltransferase myst3	0.0039	0.0298	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Brugia malayi	Liprin-alpha 2	0.0024	0.0115	0.0219
Echinococcus multilocularis	Sterile alpha motif SAM	0.0024	0.0115	0.019
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.011	0.1165	0.1935
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0025	0.0117	0.0194
Toxoplasma gondii	PLU-1 family protein	0.0042	0.0336	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0092	0.0949	0.1576
Echinococcus multilocularis	pdz domain containing protein	0.0024	0.0115	0.019
Brugia malayi	Protein kinase domain containing protein	0.0158	0.1754	0.336
Brugia malayi	mbt repeat family protein	0.0441	0.522	1
Schistosoma mansoni	chromobox protein	0.019	0.2146	0.2146
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0043	0.5
Echinococcus multilocularis	sterile alpha and tir motif containing protein	0.0024	0.0115	0.019
Plasmodium vivax	JmjC domain containing protein	0.0028	0.016	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0132	0.1436	0.275
Echinococcus multilocularis	tumor suppressor p53 binding protein 1	0.0316	0.3685	0.6117
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0043	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0256	0.2958	0.2958
Schistosoma mansoni	serine/threonine protein kinase	0.0158	0.1754	0.1754
Brugia malayi	CHD4 protein	0.0026	0.0136	0.026
Brugia malayi	sterile alpha and TIR motif containing protein 1 isoform a	0.0024	0.0115	0.0219
Schistosoma mansoni	DNAj-like protein	0.0024	0.0115	0.0115
Trichomonas vaginalis	cgi-62, putative	0.0024	0.0115	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0371	0.4366	0.7247
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0043	0.3787
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0043	0.0072
Schistosoma mansoni	ap endonuclease	0.0019	0.0043	0.0043
Onchocerca volvulus		0.0024	0.0115	0.0219
Echinococcus granulosus	liprin alpha 2	0.0024	0.0115	0.019
Schistosoma mansoni	jumonji domain containing protein	0.0025	0.0117	0.0117
Toxoplasma gondii	hypothetical protein	0.0025	0.0119	0.3541
Onchocerca volvulus		0.0024	0.0115	0.0219
Onchocerca volvulus		0.0024	0.0115	0.0219
Echinococcus granulosus	chromobox protein 2	0.019	0.2146	0.3562
Echinococcus multilocularis	histone acetyltransferase myst3	0.0039	0.0298	0.0495
Echinococcus granulosus	cyclin dependent kinase 19	0.0158	0.1754	0.2911
Schistosoma mansoni	phd finger protein	0.0039	0.0298	0.0298
Onchocerca volvulus		0.0024	0.0115	0.0219
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0506	0.6024	1
Brugia malayi	jmjC domain containing protein	0.0025	0.0117	0.0224
Echinococcus multilocularis	cyclin dependent kinase 19	0.0158	0.1754	0.2911
Echinococcus multilocularis	chromobox protein 2	0.019	0.2146	0.3562
Schistosoma mansoni	jumonji/arid domain-containing protein	0.009	0.0916	0.0916
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0043	0.0083
Onchocerca volvulus		0.0024	0.0115	0.0219
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0092	0.0949	0.1576
Giardia lamblia	Giardia trophozoite antigen GTA-1	0.0024	0.0115	1
Loa Loa (eye worm)	tnks protein	0.0024	0.0115	0.0219
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.011	0.1165	0.1935
Echinococcus granulosus	polyhomeotic protein 2	0.0024	0.0115	0.019
Echinococcus multilocularis	lysine specific demethylase 5A	0.0075	0.0733	0.1217
Onchocerca volvulus		0.0024	0.0115	0.0219
Schistosoma mansoni	hypothetical protein	0.0024	0.0115	0.0115
Echinococcus granulosus	polyhomeotic proximal chromatin protein	0.0024	0.0115	0.019
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0115	0.0219
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0043	0.3787
Echinococcus granulosus	sterile alpha and tir motif containing protein	0.0024	0.0115	0.019
Trypanosoma brucei	SAM domain (Sterile alpha motif), putative	0.0024	0.0115	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0949	0.1818

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3	ChEMBL.	No reference
Ki (functional)	= 5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8	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: CHEMBL1994707

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 1674490