TDR Targets

Basic information

Technical information

TDR Targets ID: 1447973
Name: N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-4- tert-butylbenzenesulfonamide
MW: 386.508 | Formula: C21H26N2O3S
H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N1CCc2c1ccc(c2)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChi: 1S/C21H26N2O3S/c1-15(24)23-12-11-17-13-16(5-10-20(17)23)14-22-27(25,26)19-8-6-18(7-9-19)21(2,3)4/h5-10,13,22H,11-12,14H2,1-4H3
InChiKey: CMUAEOCXLHLFTC-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

N-[(1-acetylindolin-5-yl)methyl]-4-tert-butyl-benzenesulfonamide
N-[(1-acetyl-5-indolinyl)methyl]-4-tert-butylbenzenesulfonamide
4-tert-butyl-N-[(1-ethanoyl-2,3-dihydroindol-5-yl)methyl]benzenesulfonamide
G810-0016
NCGC00134395-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0105	0.0349	0.0624
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0575	0.4643	1
Brugia malayi	Protein kinase domain containing protein	0.0104	0.0341	0.052
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0104	0.0341	0.052
Leishmania major	serine/threonine kinase-like protein, putative	0.0104	0.0341	0.0698
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0105	0.0349	0.0624
Brugia malayi	MH2 domain containing protein	0.0144	0.0709	0.1332
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0104	0.0341	0.0728
Loa Loa (eye worm)	hypothetical protein	0.0082	0.014	0.03
Entamoeba histolytica	protein kinase, putative	0.0105	0.0349	0.0723
Schistosoma mansoni	hypothetical protein	0.0124	0.0523	0.0849
Entamoeba histolytica	protein kinase domain containing protein	0.0105	0.0349	0.0723
Leishmania major	UDP-galactopyranose mutase	0.0082	0.014	0.0106
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0082	0.014	0.0152
Echinococcus multilocularis	dual specificity	0.0105	0.0349	0.0464
Schistosoma mansoni	serine/threonine kinase	0.0104	0.0341	0.0445
Entamoeba histolytica	protein kinase domain containing protein	0.0448	0.3486	1
Onchocerca volvulus	Putative endochitinase	0.0087	0.0191	0.2052
Echinococcus granulosus	cyclin dependent kinase 9	0.0104	0.0341	0.0445
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0575	0.4643	1
Brugia malayi	endochitinase	0.0087	0.0191	0.0189
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0104	0.0341	0.5244
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0448	0.3486	1
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0448	0.3486	1
Schistosoma mansoni	hypothetical protein	0.0575	0.4643	1
Entamoeba histolytica	hypothetical protein	0.0105	0.0349	0.0723
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0105	0.0349	0.0026
Echinococcus multilocularis	dual specificity	0.0448	0.3486	0.743
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0082	0.014	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0082	0.014	0.5
Loa Loa (eye worm)	haspin protein kinase	0.0575	0.4643	0.9914
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0105	0.0349	0.0723
Schistosoma mansoni	serine/threonine protein kinase	0.0105	0.0349	0.0464
Echinococcus multilocularis	hypothetical protein	0.0099	0.0301	0.0356
Onchocerca volvulus	Putative endochitinase	0.0087	0.0191	0.2052
Trichomonas vaginalis	CMGC family protein kinase	0.0448	0.3486	1
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0448	0.3486	0.745
Echinococcus granulosus	dual specificity	0.0448	0.3486	0.743
Mycobacterium ulcerans	dehydrogenase	0.0082	0.014	0.014
Echinococcus granulosus	dual specificity	0.0105	0.0349	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0082	0.014	0.03
Loa Loa (eye worm)	microfilarial chitinase	0.0076	0.0086	0.0183
Mycobacterium ulcerans	oxidoreductase	0.0082	0.014	0.014
Plasmodium falciparum	conserved protein, unknown function	0.0124	0.0523	1
Schistosoma mansoni	hypothetical protein	0.0099	0.0301	0.0356
Entamoeba histolytica	protein kinase, putative	0.0448	0.3486	1
Onchocerca volvulus		0.0124	0.0523	1
Trichomonas vaginalis	CMGC family protein kinase	0.0448	0.3486	1
Mycobacterium ulcerans	monoamine oxidase	0.0082	0.014	0.014
Entamoeba histolytica	hypothetical protein	0.0099	0.0301	0.0579
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0104	0.0341	0.0728
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0105	0.0349	0.0746
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0709	0.1515
Onchocerca volvulus	Putative endochitinase	0.0087	0.0191	0.2052
Loa Loa (eye worm)	hypothetical protein	0.0082	0.014	0.03
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0448	0.3486	1
Entamoeba histolytica	protein kinase domain containing protein	0.0104	0.0341	0.0698
Brugia malayi	hypothetical protein	0.0082	0.014	0.0079
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0575	0.4643	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.014	0.03
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0124	0.0523	0.0849
Schistosoma mansoni	protein kinase	0.0104	0.0341	0.0445
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0124	0.0523	0.0849
Brugia malayi	SWIRM domain containing protein	0.0082	0.014	0.0079
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0104	0.0341	0.0445
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0104	0.0341	0.0445
Loa Loa (eye worm)	hypothetical protein	0.01	0.0309	0.066
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.0104	0.0341	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0082	0.014	0.03
Entamoeba histolytica	protein kinase, putative	0.0105	0.0349	0.0723
Trichomonas vaginalis	CMGC family protein kinase	0.0448	0.3486	1
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0124	0.0523	0.0921
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0575	0.4643	1
Onchocerca volvulus		0.0124	0.0523	1
Trichomonas vaginalis	CMGC family protein kinase	0.0448	0.3486	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.014	0.03
Trichomonas vaginalis	CMGC family protein kinase	0.0448	0.3486	1
Echinococcus granulosus	dual specificity	0.0448	0.3486	0.743
Loa Loa (eye worm)	chitinase I	0.0078	0.0105	0.0224
Echinococcus multilocularis	dual specificity	0.0448	0.3486	0.743
Brugia malayi	Protein kinase domain containing protein	0.0105	0.0349	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0523	0.1116
Brugia malayi	hypothetical protein	0.0575	0.4643	1
Trichomonas vaginalis	CMGC family protein kinase	0.0448	0.3486	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0523	0.1116
Toxoplasma gondii	hypothetical protein	0.0124	0.0523	0.1143
Brugia malayi	amine oxidase, flavin-containing family protein	0.0082	0.014	0.0079
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0104	0.0341	0.5244
Echinococcus granulosus	dual specificity	0.0448	0.3486	0.743
Echinococcus granulosus	mitogen activated protein kinase 15	0.0104	0.0341	0.0445
Brugia malayi	Cell division protein kinase 2	0.0104	0.0341	0.052
Loa Loa (eye worm)	haspin protein kinase	0.058	0.4683	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.108	0.9253	1
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0575	0.4643	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.0309	0.066
Echinococcus multilocularis	dual specificity	0.0448	0.3486	0.743
Plasmodium vivax	hypothetical protein, conserved	0.0124	0.0523	1
Schistosoma mansoni	serine/threonine protein kinase	0.0448	0.3486	0.743
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0104	0.0341	0.0445
Mycobacterium tuberculosis	Possible oxidoreductase	0.0082	0.014	0.0152
Loa Loa (eye worm)	haspin protein kinase	0.0575	0.4643	0.9914
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0104	0.0341	0.0599
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0082	0.014	0.014
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0104	0.0341	0.0599
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0104	0.0341	0.0445
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0709	0.1515
Loa Loa (eye worm)	cuticular endochitinase	0.0078	0.0105	0.0224
Plasmodium falciparum	MO15-related protein kinase	0.0104	0.0341	0.5244
Echinococcus multilocularis	cyclin dependent kinase 9	0.0104	0.0341	0.0445
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1162	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0104	0.0341	0.0698
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0448	0.3486	1
Brugia malayi	GSG2	0.0575	0.4643	1
Giardia lamblia	Kinase, CMGC DYRK	0.0448	0.3486	1
Brugia malayi	Endochitinase	0.0087	0.0191	0.0189
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.0341	0.0445
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0104	0.0341	0.0599
Onchocerca volvulus		0.0082	0.014	0.0854
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0448	0.3486	0.7443
Echinococcus granulosus	Pfam-B_8186 domain containing protein	0.0099	0.0301	0.0356

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1598308

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1447973