TDR Targets

Basic information

Technical information

TDR Targets ID: 1394546
Name: 1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)s ulfonyl]-N-(1-phenylbutan-2-yl)piperidine-4-c arboxamide
MW: 497.65 | Formula: C27H35N3O4S
H donors: 1 H acceptors: 4 LogP: 3.58 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCC(Cc1ccccc1)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CC(N2C(=O)C)C
InChi: 1S/C27H35N3O4S/c1-4-24(17-21-8-6-5-7-9-21)28-27(32)22-12-14-29(15-13-22)35(33,34)25-10-11-26-23(18-25)16-19(2)30(26)20(3)31/h5-11,18-19,22,24H,4,12-17H2,1-3H3,(H,28,32)
InChiKey: VODBAPALHMGONS-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-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-[1-(phenylmethyl)propyl]piperidine-4-carboxamide
1-[(1-acetyl-2-methyl-5-indolinyl)sulfonyl]-N-[1-(phenylmethyl)propyl]-4-piperidinecarboxamide
1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-[1-(benzyl)propyl]isonipecotamide
1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(1-phenylbutan-2-yl)piperidine-4-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	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
Schistosoma mansoni	serine/threonine protein kinase	0.0357	0.7235	0.7235
Plasmodium vivax	unspecified product	0.0491	1	1
Brugia malayi	beta-lactamase	0.0043	0.0741	0.0741
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0039	0.0642	0.0642
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0491	1	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0045	0.0045
Entamoeba histolytica	protein kinase domain containing protein	0.0491	1	1
Leishmania major	casein kinase II, putative	0.0491	1	1
Schistosoma mansoni	Smad4	0.001	0.0045	0.0045
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.0074	0.0074
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0105	0.2005	0.2005
Entamoeba histolytica	protein kinase domain containing protein	0.0357	0.7235	0.6541
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0105	0.2005	0.2005
Brugia malayi	MH2 domain containing protein	0.001	0.0045	0.0045
Loa Loa (eye worm)	Smad1	0.001	0.0045	0.0045
Schistosoma mansoni	protein kinase	0.0491	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0057	0.0057
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0589	0.0589
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0741	0.0741
Loa Loa (eye worm)	AGC/PKG protein kinase	0.001	0.0057	0.0057
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.0074	0.0074
Trypanosoma brucei	protein kinase, putative	0.0105	0.2005	0.1986
Echinococcus multilocularis	protein kinase shaggy	0.0105	0.2005	0.2005
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.5588	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0039	0.0642	0.0642
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0715	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0741	0.0741
Echinococcus granulosus	cGMP dependent protein kinase 1	0.001	0.0057	0.0057
Schistosoma mansoni	smad	0.001	0.0045	0.0045
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0057	0.0057
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0105	0.2005	0.2005
Brugia malayi	MH1 domain containing protein	0.001	0.0045	0.0045
Leishmania major	hypothetical protein, conserved	0.0043	0.0741	0.0688
Schistosoma mansoni	serine/threonine protein kinase	0.001	0.0057	0.0057
Brugia malayi	beta-lactamase family protein	0.0043	0.0741	0.0741
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.0357	0.7235	0.7235
Brugia malayi	MH2 domain containing protein	0.0144	0.2824	0.2824
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0074	0.0074
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0105	0.2005	0.2005
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0741	0.0741
Trichomonas vaginalis	CMGC family protein kinase	0.0105	0.2005	0.2005
Plasmodium falciparum	glycogen synthase kinase 3	0.0105	0.2005	0.196
Echinococcus granulosus	Smad4	0.001	0.0045	0.0045
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0741	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.0074	0.0074
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0741	0.5
Brugia malayi	MH1 domain containing protein	0.001	0.0045	0.0045
Echinococcus multilocularis	smad	0.001	0.0045	0.0045
Brugia malayi	beta-lactamase family protein	0.0043	0.0741	0.0741
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.0074	0.0074
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0045	0.0045
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0741	0.5
Giardia lamblia	Kinase, CMGC CK2	0.0491	1	1
Echinococcus granulosus	calcium activated potassium channel	0.0008	0.0003	0.0003
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0741	0.0741
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0045	0.0045
Trichomonas vaginalis	CMGC family protein kinase	0.0105	0.2005	0.2005
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2824	0.2824
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0741	0.0741
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0045	0.0045
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0741	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0741	0.0741
Onchocerca volvulus		0.0105	0.2005	1
Entamoeba histolytica	casein kinase, putative	0.0491	1	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0536	0.0536
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0741	0.0741
Mycobacterium ulcerans	lipase LipD	0.0043	0.0741	0.5
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.0357	0.7235	0.7235
Echinococcus granulosus	protein kinase shaggy	0.0105	0.2005	0.2005
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0045	0.0045
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0491	1	1
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.001	0.0057	0.0057
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0741	0.0741
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Echinococcus multilocularis	Smad4	0.001	0.0045	0.0045
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0491	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0741	0.0741
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0741	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0741	0.0741
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0105	0.2005	0.2005
Echinococcus granulosus	casein kinase ii subunit alpha	0.0491	1	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0105	0.2005	0.1365
Echinococcus granulosus	cGMP dependent protein kinase	0.001	0.0057	0.0057
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0741	0.0741
Brugia malayi	Smad1	0.001	0.0045	0.0045
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0741	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Echinococcus multilocularis	expressed conserved protein	0.001	0.0057	0.0057
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0741	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0741	0.0741
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0074	0.0074
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2824	0.2824
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0715	0.0715
Trypanosoma cruzi	casein kinase II, putative	0.0491	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.0074	0.0074
Schistosoma mansoni	smad1 5 8 and	0.001	0.0045	0.0045
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0741	0.0741
Schistosoma mansoni	smad1 5 8 and	0.001	0.0045	0.0045
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0741	0.0718
Toxoplasma gondii	ABC1 family protein	0.0043	0.0741	0.0688
Echinococcus multilocularis	calcium activated potassium channel	0.0008	0.0003	0.0003
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.001	0.0057	0.0057
Toxoplasma gondii	CMGC kinase, CK2 family	0.0491	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0741	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0045	0.0045
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.0357	0.7235	0.7235
Trypanosoma brucei	Casein kinase II	0.0491	1	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0741	0.5
Echinococcus granulosus	cGMP dependent protein kinase 1	0.001	0.0057	0.0057
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0105	0.2005	0.196
Echinococcus granulosus	smad	0.001	0.0045	0.0045
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0741	0.0741
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0589	0.0589
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0491	1	1
Brugia malayi	MH2 domain containing protein	0.001	0.0045	0.0045
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.0357	0.7235	0.7235
Brugia malayi	Egg laying defective protein 4	0.001	0.0057	0.0057
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0741	0.0741
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0045	0.0045
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0039	0.0642	0.0642
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0039	0.0642	0.0642
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0105	0.2005	0.196
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0074	0.0074
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0741	0.0741
Trichomonas vaginalis	CMGC family protein kinase	0.0491	1	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0105	0.2005	0.1365
Brugia malayi	intracellular kinase	0.0105	0.2005	0.2005

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	0.9285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 2.8184 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	4.1475 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1530376

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1394546