TDR Targets

Basic information

Technical information

TDR Targets ID: 1437837
Name: N-(2,3-dimethylphenyl)-2-(4-pyrrolidin-1-ylsu lfonylimidazol-1-yl)acetamide
MW: 362.447 | Formula: C17H22N4O3S
H donors: 1 H acceptors: 4 LogP: 1.72 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1C)C)Cn1cnc(c1)S(=O)(=O)N1CCCC1
InChi: 1S/C17H22N4O3S/c1-13-6-5-7-15(14(13)2)19-16(22)10-20-11-17(18-12-20)25(23,24)21-8-3-4-9-21/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,19,22)
InChiKey: GEMABFPYTQPGLA-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-(2,3-dimethylphenyl)-2-(4-1-pyrrolidinylsulfonyl-1-imidazolyl)acetamide
N-(2,3-dimethylphenyl)-2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)ethanamide
NCGC00130238-01
G271-0048

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0163	0	0.5
Entamoeba histolytica	hypothetical protein	0.0224	0.0486	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0309	0.1167	0.2296
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0562	0.3179	0.6399
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0361	0.1581	0.3371
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0801	0.5081	0.5081
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0752	0.4689	0.4689
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1419	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0452	0.2304	0.4636
Leishmania major	phosphatidylinositol 3-kinase, putative	0.038	0.1731	0.3692
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0373	0.1676	0.1676
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0163	0	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0752	0.4689	0.9228
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0481	0.2533	0.5099
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.047	0.2446	0.5216
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0224	0.0486	0.0957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0494	0.2638	0.531
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0313	0.1201	0.2417
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Trichomonas vaginalis	PIKK family atypical protein kinase	0.038	0.1731	0.3485
Echinococcus granulosus	geminin	0.0205	0.0335	0.0335
Echinococcus multilocularis	geminin	0.0205	0.0335	0.0335
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0752	0.4689	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0752	0.4689	0.5308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0637	0.3779	0.7605
Entamoeba histolytica	protein kinase rad3, putative	0.0224	0.0486	0.0978
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0224	0.0486	0.0957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0752	0.4689	0.9438
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0801	0.5081	0.5081
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0415	0.2013	0.3468
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0313	0.1201	0.2417
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0801	0.5081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0494	0.2638	0.531
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0801	0.5081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0224	0.0486	0.0978
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0638	0.3782	0.8066
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0787	0.4968	0.9778
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0752	0.4689	0.4689
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0224	0.0486	0.0486
Trypanosoma cruzi	target of rapamycin kinase 3	0.0638	0.3782	0.7443
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0494	0.2638	0.531
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0247	0.067	0.1888
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0752	0.4689	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0637	0.3779	0.7605
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0309	0.1167	0.2348
Toxoplasma gondii	FATC domain-containing protein	0.0224	0.0486	0.137
Entamoeba histolytica	hypothetical protein	0.064	0.3802	0.7652
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0917	0.5
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0801	0.5081	0.5081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.038	0.1731	0.3485
Giardia lamblia	GTOR	0.0752	0.4689	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0752	0.4689	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.067	0.0759
Trichomonas vaginalis	PIKK family atypical protein kinase	0.047	0.2446	0.4923
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0787	0.4968	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0309	0.1167	0.2348
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0523	0.2872	0.578
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0752	0.4689	0.9228
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0224	0.0486	0.0486
Trichomonas vaginalis	PIKK family atypical protein kinase	0.038	0.1731	0.3485
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0752	0.4689	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0787	0.4968	1
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.067	0.1349
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0787	0.4968	1
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0486	0.055
Loa Loa (eye worm)	hypothetical protein	0.0534	0.2956	0.3346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.2717	0.5469
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0495	0.2642	0.5317
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0452	0.2304	0.4636
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0309	0.1167	0.2348
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0562	0.3179	0.6399
Loa Loa (eye worm)	phosphatidylinositol 3	0.0219	0.0448	0.0507
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0224	0.0486	0.0486
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0752	0.4689	0.9438
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0219	0.0448	0.0882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0495	0.2642	0.5317
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1419	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.038	0.1731	0.3692
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0534	0.2956	0.2956
Schistosoma mansoni	hypothetical protein	0.0205	0.0335	0.0335
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0224	0.0486	0.0957
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0224	0.0486	0.1037
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0632	0.3738	0.7356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0523	0.2872	0.578
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0787	0.4968	0.9778
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0224	0.0486	0.0957
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0752	0.4689	0.9438
Echinococcus multilocularis	serine protein kinase ATM	0.0224	0.0486	0.0486
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0309	0.1167	0.2348
Loa Loa (eye worm)	hypothetical protein	0.0253	0.0719	0.0814
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0752	0.4689	0.9438
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0224	0.0486	0.0978
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0309	0.1167	0.1167
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0752	0.4689	0.9438
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0534	0.2956	0.5817
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0752	0.4689	0.4689
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0309	0.1167	0.2296
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0319	0.1242	0.2649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.038	0.1731	0.3485
Echinococcus granulosus	serine protein kinase ATM	0.0224	0.0486	0.0486
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0637	0.3779	0.7605
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0595	0.3444	0.6932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0495	0.2642	0.5317
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0787	0.4968	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0224	0.0486	0.0486
Loa Loa (eye worm)	phosphatidylinositol 3	0.047	0.2446	0.2769
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0373	0.1676	0.1676
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.047	0.2446	0.5216
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0452	0.2304	0.4636
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0637	0.3779	0.7605
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0495	0.2642	0.5317
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0697	0.425	0.8554
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.064	0.3802	0.7652
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0787	0.4968	0.9778
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0801	0.5081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0752	0.4689	0.9228
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0609	0.3549	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0309	0.1167	0.2488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0637	0.3779	0.7605
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0387	0.1789	0.3601
Schistosoma mansoni	hypothetical protein	0.0205	0.0335	0.0335
Leishmania major	hypothetical protein, conserved	0.0191	0.0223	0.0475
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0638	0.3782	0.8066
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0534	0.2956	0.2956
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0204	0.0332	0.0668
Loa Loa (eye worm)	phosphatidylinositol 3	0.1273	0.8833	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.3549	0.7143
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0309	0.1167	0.2348

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7079 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)	3.1623 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5733 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)	79.4328 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

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: CHEMBL1607365

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 1437837