TDR Targets

Basic information

Technical information

TDR Targets ID: 225215
Name: 1-(3-benzoylsulfanylpropanoyl)-2,3-dihydroind ole-2-carboxylic acid
MW: 355.408 | Formula: C19H17NO4S
H donors: 1 H acceptors: 4 LogP: 2.97 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1)SCCC(=O)N1C(Cc2c1cccc2)C(=O)O
InChi: 1S/C19H17NO4S/c21-17(10-11-25-19(24)13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)12-16(20)18(22)23/h1-9,16H,10-12H2,(H,22,23)
InChiKey: YKFWAGJPIWVMBS-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

1-(3-benzoylsulfanylpropanoyl)indoline-2-carboxylic acid
1-[3-(benzoylthio)-1-oxopropyl]-2-indolinecarboxylic acid
1-[3-(phenylcarbonylsulfanyl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
1-[3-(benzoylthio)propanoyl]indoline-2-carboxylic acid
1-[3-(benzoylsulfanyl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
1-[3-(benzoylsulfanyl)propanoyl]indoline-2-carboxylic acid
1-[1-oxo-3-[(oxo-phenylmethyl)thio]propyl]-2-indolinecarboxylic acid
1-(3-phenylcarbonylsulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Angiotensin-converting enzyme	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Brugia malayi	Angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988

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	notch	0.0083	0.1039	0.1883
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0483	0.0483
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0185	0.0336
Brugia malayi	Calcium binding EGF domain containing protein	0.0083	0.1039	0.1039
Echinococcus granulosus	neural cadherin	0.0083	0.1039	0.1883
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0083	0.1039	0.1883
Onchocerca volvulus	Slit protein homolog	0.0083	0.1039	0.3088
Echinococcus multilocularis	fibropellin Ia	0.0083	0.1039	0.1883
Echinococcus multilocularis	protein jagged 1	0.0083	0.1039	0.1883
Onchocerca volvulus		0.0083	0.1039	0.3088
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Echinococcus granulosus	neurogenic locus protein delta	0.0083	0.1039	0.1883
Brugia malayi	Animal haem peroxidase family protein	0.0255	0.3365	0.3365
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0083	0.1039	0.1883
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0051	0.0092
Brugia malayi	Animal haem peroxidase family protein	0.0255	0.3365	0.3365
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0018	0.5
Schistosoma mansoni	notch	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Toxoplasma gondii	EGF family domain-containing protein	0.0083	0.1039	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0083	0.1039	0.1039
Brugia malayi	Cadherin domain containing protein	0.0083	0.1039	0.1039
Schistosoma mansoni	notch	0.0083	0.1039	0.1883
Brugia malayi	Delta serrate ligand family protein	0.0083	0.1039	0.1039
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	1	1
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Onchocerca volvulus	Chorion peroxidase homolog	0.0255	0.3365	1
Schistosoma mansoni	slit	0.0083	0.1039	0.1883
Brugia malayi	Calcium binding EGF domain containing protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0018	0.5
Brugia malayi	Blistered cuticle protein 3	0.0255	0.3365	0.3365
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0185	0.0185
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0027	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Echinococcus granulosus	slit 2 protein	0.0083	0.1039	0.1883
Schistosoma mansoni	notch	0.0083	0.1039	0.1883
Echinococcus granulosus	neurogenic locus notch protein	0.0083	0.1039	0.1883
Schistosoma mansoni	hypothetical protein	0.0019	0.0185	0.0336
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0018	0.5
Schistosoma mansoni	cpg binding protein	0.0031	0.0344	0.0623
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0185	0.0336
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0027	0.0048
Onchocerca volvulus		0.0255	0.3365	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0185	0.0185
Loa Loa (eye worm)	animal heme peroxidase	0.0255	0.3365	0.3365
Onchocerca volvulus		0.0255	0.3365	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0018	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0018	0.5
Echinococcus multilocularis	neurogenic locus protein delta	0.0083	0.1039	0.1883
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0185	0.0336
Echinococcus multilocularis	peroxidasin	0.0255	0.3365	0.6097
Brugia malayi	Animal haem peroxidase family protein	0.0255	0.3365	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Echinococcus granulosus	cpg binding protein	0.0031	0.0344	0.0623
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0018	0.5
Echinococcus granulosus	fibropellin Ia	0.0083	0.1039	0.1883
Trichomonas vaginalis	helicase, putative	0.0007	0.0018	0.5
Onchocerca volvulus	Peroxidase homolog	0.0255	0.3365	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Onchocerca volvulus		0.0083	0.1039	0.3088
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0027	0.0048
Brugia malayi	Animal haem peroxidase family protein	0.0255	0.3365	0.3365
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0185	0.0336
Schistosoma mansoni	hypothetical protein	0.0019	0.0185	0.0336
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Schistosoma mansoni	notch	0.0083	0.1039	0.1883
Echinococcus granulosus	protein jagged 2	0.0083	0.1039	0.1883
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0185	0.0336
Onchocerca volvulus	Neurogenic locus notch homolog	0.0083	0.1039	0.3088
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.0322	0.0583
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0051	0.0051
Echinococcus multilocularis	dnaJ subfamily B	0.0416	0.552	1
Onchocerca volvulus		0.0083	0.1039	0.3088
Onchocerca volvulus	Peroxidasin homolog	0.0255	0.3365	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Brugia malayi	GCC2 and GCC3 family protein	0.0083	0.1039	0.1039
Echinococcus granulosus	GPCR family 2	0.0019	0.0185	0.0336
Onchocerca volvulus	Peroxidase homolog	0.0255	0.3365	1
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Onchocerca volvulus		0.0255	0.3365	1
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Loa Loa (eye worm)	animal heme peroxidase	0.0255	0.3365	0.3365
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Brugia malayi	Muscle positioning protein 4	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Brugia malayi	Cadherin domain containing protein	0.0083	0.1039	0.1039
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0739	0.0739
Brugia malayi	notch-like transmembrane receptor	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Echinococcus granulosus	protein jagged 1	0.0083	0.1039	0.1883
Brugia malayi	Animal haem peroxidase family protein	0.0255	0.3365	0.3365
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0322	0.0322
Schistosoma mansoni	cpg binding protein	0.0031	0.0344	0.0623
Brugia malayi	Calcium binding EGF domain containing protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0027	0.0048
Loa Loa (eye worm)	hypothetical protein	0.006	0.0739	0.0739
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Schistosoma mansoni	notch	0.0083	0.1039	0.1883
Onchocerca volvulus	Putative cubilin	0.0083	0.1039	0.3088
Loa Loa (eye worm)	animal heme peroxidase	0.0255	0.3365	0.3365
Echinococcus granulosus	notch	0.0083	0.1039	0.1883
Echinococcus multilocularis	neurogenic locus notch protein	0.0083	0.1039	0.1883
Echinococcus granulosus	peroxidasin	0.0255	0.3365	0.6097
Echinococcus granulosus	dnaJ subfamily B	0.0416	0.552	1
Loa Loa (eye worm)	Notch2	0.0083	0.1039	0.1039
Schistosoma mansoni	peroxidasin	0.0255	0.3365	0.6097
Echinococcus multilocularis	protein jagged 2	0.0083	0.1039	0.1883
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	animal heme peroxidase	0.0255	0.3365	0.3365
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.0762	0.138
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Echinococcus granulosus	neurogenic locus notch protein	0.0083	0.1039	0.1883
Brugia malayi	Peroxidasin	0.0255	0.3365	0.3365
Echinococcus multilocularis	cpg binding protein	0.0031	0.0344	0.0623
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0051	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Schistosoma mansoni	septate junction protein	0.0083	0.1039	0.1883
Giardia lamblia	High cysteine protein	0.0083	0.1039	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0739	0.0739
Echinococcus granulosus	protein jagged 1	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0185	0.0336
Schistosoma mansoni	hypothetical protein	0.0083	0.1039	0.1883
Echinococcus multilocularis	neurogenic locus notch protein	0.0083	0.1039	0.1883
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0049	0.0049
Echinococcus multilocularis	slit 2 protein	0.0083	0.1039	0.1883
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0083	0.1039	0.3088
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0483	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0739	0.0739
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0027	0.0048
Echinococcus granulosus	delta-like protein 1	0.0083	0.1039	0.1883
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0185	0.0185
Schistosoma mansoni	peroxidasin	0.0255	0.3365	0.6097
Schistosoma mansoni	cell polarity protein	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Loa Loa (eye worm)	notch protein	0.0083	0.1039	0.1039
Schistosoma mansoni	hypothetical protein	0.0416	0.552	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0483	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Onchocerca volvulus		0.0083	0.1039	0.3088
Schistosoma mansoni	hypothetical protein	0.0019	0.0185	0.0336
Echinococcus multilocularis	protein jagged 1	0.0083	0.1039	0.1883
Brugia malayi	EGF-like domain containing protein	0.0083	0.1039	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Schistosoma mansoni	laminin gamma-3 chain	0.0083	0.1039	0.1883
Echinococcus granulosus	protein jagged 2	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0255	0.3365	0.3365
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0322	0.0322
Echinococcus multilocularis	neural cadherin	0.0083	0.1039	0.1883
Onchocerca volvulus	Peroxidasin homolog	0.0255	0.3365	1
Onchocerca volvulus		0.0083	0.1039	0.3088
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0018	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0255	0.3365	0.3365
Echinococcus multilocularis	notch	0.0083	0.1039	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0185	0.0185
Brugia malayi	hypothetical protein	0.0255	0.3365	0.3365
Onchocerca volvulus	Dual oxidase homolog	0.0255	0.3365	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1039	0.1039
Onchocerca volvulus		0.0029	0.0322	0.0956
Echinococcus granulosus	neurogenic locus notch protein 4	0.0083	0.1039	0.1883
Echinococcus multilocularis	neurogenic locus protein delta	0.0083	0.1039	0.1883

Activities

Activity type	Activity value	Assay description	Source	Reference
ED25 (functional)	= 12.5 mg kg-1	Dose required to lower blood pressure of SHR by 25 mmHg at 4-h post dose p.o.	ChEMBL.	6298429
IC50 (binding)	= 0.000000059 M	In vitro inhibitory activity against Angiotensin I converting enzyme	ChEMBL.	6298429
IC50 (binding)	= 0.000000059 M	In vitro inhibitory activity against Angiotensin I converting enzyme	ChEMBL.	6298429
ID50 (functional)	= 1.95 mg kg-1	Dose required to inhibit 50% of the angiotensin I induced vasopressor response p.o.	ChEMBL.	6298429

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: CHEMBL130914
PubChem: 12764243

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 225215