TDR Targets

Basic information

Technical information

TDR Targets ID: 334567
Name: 3-chloro-N-[4-(N'-propan-2-ylcarbamimidoyl)ph enyl]-1-benzothiophene-2-carboxamide
MW: 371.884 | Formula: C19H18ClN3OS
H donors: 2 H acceptors: 1 LogP: 4.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(/N=C(\c1ccc(cc1)NC(=O)c1sc2c(c1Cl)cccc2)/N)C
InChi: 1S/C19H18ClN3OS/c1-11(2)22-18(21)12-7-9-13(10-8-12)23-19(24)17-16(20)14-5-3-4-6-15(14)25-17/h3-11H,1-2H3,(H2,21,22)(H,23,24)
InChiKey: CUULFOOYZFTIDT-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-[4-(N'-isopropylcarbamimidoyl)phenyl]benzothiophene-2-carboxamide
N-[4-[amino(isopropylimino)methyl]phenyl]-3-chloro-2-benzothiophenecarboxamide
3-chloro-N-[4-(N'-isopropylamidino)phenyl]benzothiophene-2-carboxamide
N-[4-(amino-isopropyliminomethyl)phenyl]-3-chloro-2-benzothiophenecarboxamide

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
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.7926	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.3227	0.4072
Loa Loa (eye worm)	RNA binding protein	0.0061	0.7926	0.8579
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.7277	0.9182
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.3048	0.3845
Entamoeba histolytica	hypothetical protein	0.0036	0.3227	1
Entamoeba histolytica	hypothetical protein	0.0036	0.3227	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.7926	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.3481	0.3768
Schistosoma mansoni	hypothetical protein	0.0036	0.3227	0.4072
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.7926	0.7926
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0	0.5
Brugia malayi	hypothetical protein	0.0036	0.3227	0.3227
Brugia malayi	TAR-binding protein	0.0061	0.7926	0.7926
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.7926	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.7926	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.7926	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0	0.5
Schistosoma mansoni	bromodomain containing protein	0.0061	0.7915	0.9985
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0665	0.0839
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.3227	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0	0.5
Echinococcus multilocularis	zinc finger protein	0.0019	0.0137	0.0173
Echinococcus granulosus	zinc finger protein	0.0019	0.0137	0.0173
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.7926	0.8579
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0665	0.0839
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.7277	0.9182
Loa Loa (eye worm)	hypothetical protein	0.0068	0.9239	1
Schistosoma mansoni	hypothetical protein	0.002	0.0325	0.041
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.3903	0.4224
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.7926	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.7926	0.8579
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0325	0.0352
Brugia malayi	PHD-finger family protein	0.0024	0.1086	0.1086
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0	0.5
Brugia malayi	RNA binding protein	0.0061	0.7926	0.7926
Loa Loa (eye worm)	hypothetical protein	0.0041	0.4243	0.4592
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0665	0.0839
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.7926	1
Schistosoma mansoni	zinc finger protein	0.0019	0.0137	0.0173
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.3048	0.3845
Entamoeba histolytica	hypothetical protein	0.0036	0.3227	1
Brugia malayi	Bromodomain containing protein	0.0037	0.3469	0.3469
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.3227	0.4072
Toxoplasma gondii	exonuclease III APE	0.0018	0	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.3227	0.4072
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.967 uM	In vitro Inhibition on growth of human MCF 7 breast carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 1.967 uM	In vitro Inhibition on growth of human MCF 7 breast carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 6.99 uM	In vitro Inhibition on growth of human MiaPaCa-2 pancreatic carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 6.99 uM	In vitro Inhibition on growth of human MiaPaCa-2 pancreatic carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 12.9 uM	In vitro Inhibition on growth of human HeLa cervical carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 12.9 uM	In vitro Inhibition on growth of human HeLa cervical carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 15.3 uM	In vitro Inhibition on growth of human Hep 2 laryngeal carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 27.8 uM	In vitro Inhibition on growth of human SW 620 colon carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 27.8 uM	In vitro Inhibition on growth of human SW 620 colon carcinoma cell line	ChEMBL.	15801828
IC50 (functional)	= 36.4 uM	In vitro Inhibition on growth of human WI 38 diploid fibroblast cell line	ChEMBL.	15801828

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15801828

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

PubChem: 11154045

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 334567