TDR Targets

Basic information

Technical information

TDR Targets ID: 1278854
Name: [2-[(5-chloro-2-methylphenyl)amino]-2-oxoethy l] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
MW: 400.855 | Formula: C21H21ClN2O4
H donors: 1 H acceptors: 3 LogP: 3.03 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(Cl)ccc1C)COC(=O)c1ccc(cc1)CN1CCCC1=O
InChi: 1S/C21H21ClN2O4/c1-14-4-9-17(22)11-18(14)23-19(25)13-28-21(27)16-7-5-15(6-8-16)12-24-10-2-3-20(24)26/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,25)
InChiKey: NHAZHBKONKIGCD-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

[2-[(5-chloro-2-methyl-phenyl)amino]-2-oxo-ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
4-[(2-oxo-1-pyrrolidinyl)methyl]benzoic acid [2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl] ester
4-[(2-ketopyrrolidin-1-yl)methyl]benzoic acid [2-[(5-chloro-2-methyl-phenyl)amino]-2-keto-ethyl] ester
Z88064874
ZINC06114079

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0125	0.1049	0.1049
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0068	0.0377	0.0377
Onchocerca volvulus		0.0074	0.0454	0.5
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0454	0.5
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0095	0.0694	0.1376
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0095	0.0694	0.6614
Brugia malayi	RNA recognition motif domain containing protein	0.0462	0.5044	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0454	1
Onchocerca volvulus		0.0074	0.0454	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0462	0.5044	0.5044
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0462	0.5044	1
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0125	0.1049	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0454	0.09
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0454	0.0454
Brugia malayi	latrophilin 2 splice variant baaae	0.0176	0.1657	0.3286
Schistosoma mansoni	hypothetical protein	0.0176	0.1657	0.1657
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.01	0.01
Schistosoma mansoni	hypothetical protein	0.0881	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.0454	1
Schistosoma mansoni	hypothetical protein	0.0081	0.0539	0.0539
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0081	0.0539	0.0539
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0454	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0454	1
Schistosoma mansoni	tar DNA-binding protein	0.0462	0.5044	0.5044
Schistosoma mansoni	transcription factor LCR-F1	0.0108	0.0855	0.0855
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.01	0.01
Brugia malayi	hypothetical protein	0.0054	0.0212	0.042
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.01	0.01
Schistosoma mansoni	hypothetical protein	0.0125	0.1049	0.1049
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0454	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0454	0.09
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0081	0.0539	0.0539
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.01	0.01
Echinococcus multilocularis	GPCR, family 2	0.0081	0.0539	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0454	0.09
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0068	0.0377	0.0377
Loa Loa (eye worm)	TAR-binding protein	0.0462	0.5044	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0125	0.1049	0.208
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.0212	0.4671
Entamoeba histolytica	hypothetical protein	0.0108	0.0855	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0474	0.5186	1
Echinococcus multilocularis	tar DNA binding protein	0.0462	0.5044	0.5044
Brugia malayi	hypothetical protein	0.0113	0.0906	0.1797
Brugia malayi	beta-lactamase family protein	0.0074	0.0454	0.09
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0081	0.0539	0.1069
Schistosoma mansoni	hypothetical protein	0.0081	0.0539	0.0539
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.01	0.01
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.01	0.0198
Echinococcus multilocularis	transcription factor Dp 1	0.0039	0.0039	0.0039
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0068	0.0377	0.0747
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0068	0.0377	0.0747
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0125	0.1049	0.208
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0377	0.8301
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0125	0.1049	1
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0454	0.5
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0454	0.5
Brugia malayi	beta-lactamase	0.0074	0.0454	0.09
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0108	0.0855	0.0855
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0257	0.2621	0.5196
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0377	0.8301
Plasmodium vivax	ataxin-2 like protein, putative	0.0054	0.0212	0.2021
Echinococcus multilocularis	geminin	0.0881	1	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0068	0.0377	0.0377
Plasmodium falciparum	ataxin-2 like protein, putative	0.0054	0.0212	0.2021
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.01	0.01
Echinococcus granulosus	expressed protein	0.0095	0.0694	0.0694
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0068	0.0377	0.8301
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0257	0.2621	0.5196
Brugia malayi	hypothetical protein	0.0108	0.0855	0.1695
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.01	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0125	0.1049	0.208
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0377	0.8301
Trypanosoma brucei	PAB1-binding protein , putative	0.0054	0.0212	0.4671
Trichomonas vaginalis	esterase, putative	0.0074	0.0454	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0454	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0462	0.5044	0.5044
Echinococcus granulosus	transcription factor Dp 1	0.0039	0.0039	0.0039
Schistosoma mansoni	tar DNA-binding protein	0.0462	0.5044	0.5044
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0454	0.0454
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0081	0.0539	0.1069
Echinococcus multilocularis	expressed protein	0.0095	0.0694	0.0694
Mycobacterium ulcerans	lipase LipD	0.0074	0.0454	0.5
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0095	0.0694	0.1376
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0539	0.1069
Schistosoma mansoni	hypothetical protein	0.0881	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0462	0.5044	0.5044
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0257	0.2621	0.5196
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0081	0.0539	0.0539
Brugia malayi	TAR-binding protein	0.0462	0.5044	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0454	0.09
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0454	0.09
Schistosoma mansoni	hypothetical protein	0.0081	0.0539	0.0539
Schistosoma mansoni	hypothetical protein	0.0108	0.0855	0.0855
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.01	0.01
Loa Loa (eye worm)	RNA binding protein	0.0462	0.5044	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0454	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0454	0.0454
Plasmodium falciparum	ataxin-2 like protein, putative	0.0054	0.0212	0.2021
Loa Loa (eye worm)	hypothetical protein	0.0257	0.2621	0.5196
Leishmania major	hypothetical protein, conserved	0.0054	0.0212	0.4671
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0095	0.0694	0.6614
Toxoplasma gondii	TIM10 family protein, putative	0.0095	0.0694	0.6614
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1657	0.3286
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0125	0.1049	1
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0095	0.0694	0.6614
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0125	0.1049	0.208
Toxoplasma gondii	LsmAD domain-containing protein	0.0054	0.0212	0.2021
Echinococcus granulosus	tar DNA binding protein	0.0462	0.5044	0.5044
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0454	0.09
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0454	0.5
Entamoeba histolytica	hypothetical protein	0.0108	0.0855	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0815	0.9214	0.9214
Brugia malayi	RNA binding protein	0.0462	0.5044	1
Schistosoma mansoni	hypothetical protein	0.0081	0.0539	0.0539
Entamoeba histolytica	hypothetical protein	0.0108	0.0855	1
Toxoplasma gondii	ABC1 family protein	0.0074	0.0454	0.4326
Brugia malayi	Latrophilin receptor protein 2	0.0081	0.0539	0.1069
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0108	0.0855	0.0855
Leishmania major	hypothetical protein, conserved	0.0074	0.0454	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0454	0.09
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0454	0.0454
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0081	0.0539	0.0539
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0095	0.0694	0.0694
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0454	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0454	1
Brugia malayi	hypothetical protein	0.0113	0.0906	0.1797
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0454	0.4326
Onchocerca volvulus		0.0074	0.0454	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0212	0.042
Entamoeba histolytica	hypothetical protein	0.0108	0.0855	1
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0454	0.5
Echinococcus granulosus	GPCR family 2	0.0081	0.0539	0.0539
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0068	0.0377	0.4407
Brugia malayi	beta-lactamase family protein	0.0074	0.0454	0.09
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0454	0.09
Schistosoma mansoni	hypothetical protein	0.0039	0.0042	0.0042
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0454	0.09
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.0212	0.4671

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	= 100 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

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: CHEMBL1397488

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1278854