TDR Targets

Basic information

Technical information

TDR Targets ID: 253562
Name: 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-3-f luorophenyl]-1-benzothiophene-2-carboxamide
MW: 459.32 | Formula: C22H13Cl2FN2O2S
H donors: 2 H acceptors: 2 LogP: 6.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)NC(=O)c1c(F)cccc1NC(=O)c1sc2c(c1Cl)cccc2
InChi: 1S/C22H13Cl2FN2O2S/c23-12-8-10-13(11-9-12)26-21(28)18-15(25)5-3-6-16(18)27-22(29)20-19(24)14-4-1-2-7-17(14)30-20/h1-11H,(H,26,28)(H,27,29)
InChiKey: QEKZGRIPYCITHC-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

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-3-fluoro-phenyl]benzothiophene-2-carboxamide
3-chloro-N-[2-[(4-chloroanilino)-oxomethyl]-3-fluorophenyl]-2-benzothiophenecarboxamide
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-3-fluoro-phenyl]-1-benzothiophene-2-carboxamide
3-chloro-N-[2-[[(4-chlorophenyl)amino]-oxomethyl]-3-fluorophenyl]-2-benzothiophenecarboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 1 (trypsin 1)		References
Homo sapiens	protease, serine, 3	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 2 (trypsin 2)		References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 2 (trypsin 2)	247 aa	240 aa	25.8 %
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 3	261 aa	234 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	7TM GPCR rhodopsin	0.0123	0.0252	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.0123	0.0252	0.5
Echinococcus granulosus	sex peptide receptor	0.0123	0.0252	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0347	0.1211	1
Echinococcus granulosus	neuropeptide receptor A26	0.0123	0.0252	0.5
Echinococcus multilocularis	allatostatin A receptor	0.0123	0.0252	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus granulosus	serotonin receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0123	0.0252	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	g protein coupled receptor	0.0123	0.0252	0.5
Echinococcus granulosus	7tm_1 domain containing protein	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0123	0.0252	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0347	0.1211	1
Echinococcus multilocularis	G protein coupled receptor 139	0.0123	0.0252	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Mycobacterium leprae	PROBABLE DNA POLYMERASE I POLA	0.009	0.0112	0.5
Echinococcus granulosus	allatostatin A receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	orexin receptor type 2	0.0123	0.0252	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0123	0.0252	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Mycobacterium tuberculosis	Probable DNA polymerase I PolA	0.009	0.0112	1
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.0123	0.0252	0.5
Echinococcus granulosus	fmrfamide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Onchocerca volvulus		0.0319	0.109	0.086
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Chlamydia trachomatis	DNA polymerase I	0.009	0.0112	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0123	0.0252	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0123	0.0252	0.5
Echinococcus granulosus	hypothetical protein	0.0123	0.0252	0.5
Loa Loa (eye worm)	hypothetical protein	0.0347	0.1211	1
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptide receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0123	0.0252	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Wolbachia endosymbiont of Brugia malayi	DNA polymerase I	0.009	0.0112	0.5
Echinococcus granulosus	G protein coupled receptor 139	0.0123	0.0252	0.5
Echinococcus multilocularis	sex peptide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0123	0.0252	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0123	0.0252	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0123	0.0252	0.5
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0123	0.0252	0.5
Trypanosoma brucei	telomerase reverse transcriptase	0.0656	0.2532	1
Echinococcus multilocularis	fmrfamide receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0123	0.0252	0.5
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0123	0.0252	0.5
Onchocerca volvulus		0.0347	0.1211	0.0984
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0123	0.0252	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0123	0.0252	0.5
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0656	0.2532	1
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0123	0.0252	0.5
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0656	0.2532	1
Echinococcus granulosus	g-protein coupled receptor	0.0123	0.0252	0.5
Brugia malayi	Telomerase reverse transcriptase	0.1747	0.7194	1
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus multilocularis	serotonin receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	serotonin receptor	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0123	0.0252	0.5
Brugia malayi	Trypsin family protein	0.0347	0.1211	0.1382
Echinococcus granulosus	somatostatin receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0123	0.0252	0.5
Loa Loa (eye worm)	hypothetical protein	0.0347	0.1211	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0123	0.0252	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Giardia lamblia	Telomerase catalytic subunit	0.0656	0.2532	0.5
Toxoplasma gondii	RNA-directed DNA polymerase	0.0656	0.2532	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0123	0.0252	0.5
Leishmania major	telomerase reverse transcriptase, putative	0.0656	0.2532	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0656	0.2532	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0123	0.0252	0.5
Echinococcus granulosus	orexin receptor type 2	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0123	0.0252	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.0123	0.0252	0.5
Echinococcus granulosus	g protein coupled receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0123	0.0252	0.5
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0123	0.0252	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0123	0.0252	0.5
Treponema pallidum	DNA polymerase I (polA)	0.009	0.0112	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	g-protein coupled receptor	0.0123	0.0252	0.5
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0656	0.2532	1
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0123	0.0252	0.5
Echinococcus multilocularis	somatostatin receptor	0.0123	0.0252	0.5
Echinococcus granulosus	g protein coupled receptor	0.0123	0.0252	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0123	0.0252	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0123	0.0252	0.5
Mycobacterium ulcerans	DNA polymerase I	0.009	0.0112	1
Echinococcus multilocularis	fmrfamide receptor	0.0123	0.0252	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0123	0.0252	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 26 nM	Inhibition constant against human factor Xa	ChEMBL.	12565961
Ki (binding)	> 5000 nM	Inhibition constant of the compound against human thrombin	ChEMBL.	12565961
Ki (binding)	> 5000 nM	Inhibition constant of the compound against bovine trypsin	ChEMBL.	12565961
Ki app (binding)	= 26 nM	Inhibition constant against human factor Xa	ChEMBL.	12565961
Ki app (binding)	> 5000 nM	Inhibition constant of the compound against human thrombin	ChEMBL.	12565961
Ki app (binding)	> 5000 nM	Inhibition constant of the compound against bovine trypsin	ChEMBL.	12565961

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: CHEMBL359219
PubChem: 18376950

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 253562