TDR Targets

Basic information

Technical information

TDR Targets ID: 1445529
Name: N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1, 3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) propanamide
MW: 449.564 | Formula: C22H31N3O5S
H donors: 1 H acceptors: 5 LogP: 2.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCN(S(=O)(=O)c1cc(ccc1C)NC(=O)C(N1C(=O)C2C(C1=O)CCCC2)C)CC
InChi: 1S/C22H31N3O5S/c1-5-24(6-2)31(29,30)19-13-16(12-11-14(19)3)23-20(26)15(4)25-21(27)17-9-7-8-10-18(17)22(25)28/h11-13,15,17-18H,5-10H2,1-4H3,(H,23,26)
InChiKey: QRKHBFAMMHEZTB-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-[3-(diethylsulfamoyl)-4-methyl-phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
N-[3-(diethylsulfamoyl)-4-methyl-phenyl]-2-(1,3-diketo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propionamide
T5505380

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	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
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0106	0.2801	0.4005
Schistosoma mansoni	protein kinase	0.0107	0.2838	0.2838
Schistosoma mansoni	vam6/vps39 related	0.0106	0.2801	0.2801
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0253	0.6993	0.7019
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0458	0.0652
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1032	0.3684
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0107	0.2838	0.4057
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1032	0.1474
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0007	0.0002	0.0002
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1032	0.0793
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1032	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0252	0.0898
Leishmania major	DNA polymerase eta, putative	0.0023	0.0458	0.4434
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0458	0.0458
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0107	0.2838	0.4057
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0458	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0458	0.0459
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Brugia malayi	beta-lactamase family protein	0.0043	0.1032	0.1032
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0458	0.4434
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0844	0.0848
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0458	0.4424
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1032	0.1032
Echinococcus granulosus	dna polymerase eta	0.0023	0.0458	0.0458
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1032	0.1032
Brugia malayi	hypothetical protein	0.0106	0.2801	0.2801
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0107	0.2838	0.2847
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1032	0.0793
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0458	0.0458
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.0098	0.0097
Trypanosoma brucei	unspecified product	0.0016	0.0252	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1032	0.1036
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0458	0.1634
Schistosoma mansoni	voltage-gated potassium channel	0.0007	0.0002	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Echinococcus multilocularis		0.0253	0.6993	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1032	0.1034
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1032	1
Trypanosoma brucei	unspecified product	0.0023	0.0458	0.1634
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.7704	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0844	0.0844
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0458	0.4434
Leishmania major	hypothetical protein, conserved	0.0043	0.1032	1
Schistosoma mansoni	protein kinase	0.0358	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.0098	0.0138
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0775	0.7508
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0106	0.2801	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1032	0.1036
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1032	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.1032	1
Brugia malayi	Protein kinase domain containing protein	0.0107	0.2838	0.2838
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0098	0.0099
Schistosoma mansoni	hypothetical protein	0.0106	0.2801	0.2801
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0106	0.2801	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.1634
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1032	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1032	0.1036
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.1634
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1032	1
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0941	0.0941
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2801	0.2812
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0252	0.0898
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1032	0.0793
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0458	0.0458
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0458	1
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0098	0.0098
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1032	0.0793
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1032	0.1036
Plasmodium falciparum	DNA repair protein REV1, putative	0.0007	0	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0458	0.4434
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.0098	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2801	0.2812
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Brugia malayi	Temporarily assigned gene name protein 59	0.0106	0.2801	0.2801
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.0098	0.0097
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0941	0.0941
Onchocerca volvulus		0.0106	0.2801	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0357	0.9963	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1032	0.1036
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0007	0.0002	0.0002
Trichomonas vaginalis	esterase, putative	0.0043	0.1032	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0458	0.1634
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0458	0.0652
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0107	0.2838	0.2849
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0107	0.2838	0.2847
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1032	0.1032
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0007	0.0002	0.0002
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0357	0.9963	1
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0007	0.0002	0.0002
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0007	0.0002	0.0002
Echinococcus granulosus	Vam6:Vps39 protein	0.0106	0.2801	0.281
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1032	0.0793
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1032	0.3684
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0844	0.0846
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0106	0.2801	0.2801
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.2838	0.2838
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1032	0.0793
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0252	0.0898
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0844	0.1205
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0458	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0007	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1032	0.1036
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1032	0.1036
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0458	0.0458
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.2838	0.2838
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0706	0.0708
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1032	0.3684
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0106	0.2801	0.2801
Mycobacterium ulcerans	lipase LipD	0.0043	0.1032	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0007	0.0002	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1032	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2801	0.2812
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0458	0.1634
Trypanosoma brucei	unspecified product	0.0016	0.0252	0.0898
Schistosoma mansoni	protein kinase	0.0253	0.6993	0.6993
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1032	0.0793
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0106	0.2801	0.281
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1032	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0458	0.0652
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0458	0.0458
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0458	0.0458
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1032	0.0793
Echinococcus granulosus	protein kinase	0.0253	0.6993	0.7018
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.0098	0.0098
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1032	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0007	0.0002	0.0002
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1032	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0107	0.2838	0.2847
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0098	0.0098
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0458	0.4434
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0458	0.1634
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1032	0.1036
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0775	0.7508
Brugia malayi	beta-lactamase family protein	0.0043	0.1032	0.1032
Schistosoma mansoni	rap gtpase-activating protein	0.0106	0.2801	0.2801
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0458	0.4424
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0106	0.2801	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1032	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1032	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1032	0.0793
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1032	0.0793
Brugia malayi	beta-lactamase	0.0043	0.1032	0.1032
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0458	0.0459
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1032	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0107	0.2838	0.4057

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.631 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	= 3.5481 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)	18.526 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)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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: CHEMBL1596770

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1445529