TDR Targets

Basic information

Technical information

TDR Targets ID: 1059397
Name: methyl (2S)-2-[(3-methylphenyl)carbamoylamino ]propanoate
MW: 236.267 | Formula: C12H16N2O3
H donors: 2 H acceptors: 2 LogP: 1.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H](NC(=O)Nc1cccc(c1)C)C
InChi: 1S/C12H16N2O3/c1-8-5-4-6-10(7-8)14-12(16)13-9(2)11(15)17-3/h4-7,9H,1-3H3,(H2,13,14,16)/t9-/m0/s1
InChiKey: CIUXRKDRADZQQM-VIFPVBQESA-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

(2S)-2-[[[(3-methylphenyl)amino]-oxomethyl]amino]propanoic acid methyl ester
(2S)-2-[(3-methylphenyl)carbamoylamino]propionic acid methyl ester
(S)-2-(3-m-Tolyl-ureido)-propionic acid methyl ester
MLS000554128
SMR000146445
ZINC00539545

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.1267	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0075	0.1267	0.0226
Entamoeba histolytica	hypothetical protein	0.0042	0.0557	0.5
Mycobacterium tuberculosis	Conserved protein	0.0075	0.1267	0.0226
Brugia malayi	beta-lactamase	0.0075	0.1267	0.4229
Echinococcus granulosus	geminin	0.0175	0.3446	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.1065	0.3092
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0075	0.1267	0.4229
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0764	0.255
Echinococcus multilocularis	musashi	0.0031	0.0308	0.0895
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0166	0.3248	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.1065	0.1223
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0154	0.2996	0.8695
Entamoeba histolytica	hypothetical protein	0.0042	0.0557	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2773	0.9255
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.1065	0.3092
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.1305	0.4357
Echinococcus multilocularis	geminin	0.0175	0.3446	1
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0308	0.1029
Mycobacterium tuberculosis	Probable esterase LipL	0.0075	0.1267	0.0226
Entamoeba histolytica	hypothetical protein	0.0042	0.0557	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0154	0.2996	0.8695
Mycobacterium tuberculosis	Probable hydrolase	0.0075	0.1267	0.0226
Onchocerca volvulus		0.0075	0.1267	1
Mycobacterium ulcerans	hypothetical protein	0.0075	0.1267	0.0251
Brugia malayi	intermediate filament protein	0.0031	0.0308	0.1029
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0557	0.1616
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1305	0.3788
Loa Loa (eye worm)	hypothetical protein	0.0035	0.041	0.137
Schistosoma mansoni	hypothetical protein	0.0175	0.3446	1
Echinococcus multilocularis	lamin dm0	0.0031	0.0308	0.0895
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.0761	0.2209
Schistosoma mansoni	hypothetical protein	0.0042	0.0557	0.1616
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.1065	0.3092
Toxoplasma gondii	ABC1 family protein	0.0075	0.1267	0.0608
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.0761	0.2209
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1305	0.3788
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0075	0.1267	0.0226
Mycobacterium tuberculosis	Conserved protein	0.0075	0.1267	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1267	0.4229
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.1267	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.0761	0.254
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1305	0.3788
Brugia malayi	beta-lactamase family protein	0.0075	0.1267	0.4229
Mycobacterium ulcerans	beta-lactamase	0.0075	0.1267	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0764	0.255
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0435	0.9085	1
Trypanosoma brucei	Polypeptide deformylase 1	0.0166	0.3248	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0764	0.255
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0154	0.2996	0.8695
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.0761	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0075	0.1267	1
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0557	0.1616
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0166	0.3248	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0296	0.0989
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1267	0.4229
Onchocerca volvulus		0.0075	0.1267	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0075	0.1267	0.3677
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.0761	0.2209
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0001	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0308	0.1029
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1267	0.2034
Echinococcus granulosus	tar DNA binding protein	0.0076	0.1305	0.3788
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.1065	0.3092
Onchocerca volvulus		0.0075	0.1267	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0764	0.255
Brugia malayi	TAR-binding protein	0.0076	0.1305	0.4357
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0075	0.1267	0.3677
Brugia malayi	MH2 domain containing protein	0.0144	0.2773	0.9255
Brugia malayi	hypothetical protein	0.0042	0.0557	0.1859
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0557	0.1616
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.1305	0.3788
Schistosoma mansoni	lamin	0.0031	0.0308	0.0895
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0761	0.2209
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0308	0.1029
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0308	0.1029
Mycobacterium ulcerans	lipase LipD	0.0075	0.1267	0.0251
Mycobacterium tuberculosis	Probable lipase LipD	0.0075	0.1267	0.0226
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.1267	0.2034
Trypanosoma brucei	hypothetical protein, conserved	0.0075	0.1267	0.2034
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1267	0.4229
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1267	0.4229
Schistosoma mansoni	lamin	0.0031	0.0308	0.0895
Mycobacterium ulcerans	peptide deformylase	0.0435	0.9085	1
Echinococcus granulosus	lamin	0.0031	0.0308	0.0895
Echinococcus multilocularis	lamin	0.0031	0.0308	0.0895
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.1305	0.4357
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0154	0.2996	0.8695
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0154	0.2996	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1305	0.3788
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0075	0.1267	0.0226
Plasmodium falciparum	peptide deformylase	0.0435	0.9085	0.5
Loa Loa (eye worm)	beta-lactamase	0.0075	0.1267	0.4229
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0075	0.1267	0.0251
Leishmania major	polypeptide deformylase-like protein, putative	0.0166	0.3248	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0154	0.2996	1
Trichomonas vaginalis	esterase, putative	0.0075	0.1267	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0075	0.1267	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1267	0.4229
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0166	0.3248	1
Schistosoma mansoni	hypothetical protein	0.0175	0.3446	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0154	0.2996	0.8695
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0001	0.0003
Mycobacterium tuberculosis	Conserved protein	0.0075	0.1267	0.0226
Trichomonas vaginalis	penicillin-binding protein, putative	0.0075	0.1267	1
Echinococcus granulosus	intermediate filament protein	0.0031	0.0308	0.0895
Echinococcus granulosus	beta LACTamase domain containing family member	0.0075	0.1267	0.3677
Trypanosoma brucei	Peptide deformylase 2	0.0166	0.3248	1
Schistosoma mansoni	hypothetical protein	0.0035	0.041	0.1191
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0308	0.0895
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.1065	0.0365
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0154	0.2996	0.8695
Trichomonas vaginalis	penicillin-binding protein, putative	0.0075	0.1267	1
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0166	0.3248	1
Toxoplasma gondii	hypothetical protein	0.0435	0.9085	1
Brugia malayi	MAP kinase sur-1	0.0051	0.0761	0.254
Echinococcus granulosus	lamin dm0	0.0031	0.0308	0.0895
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.041	0.137
Entamoeba histolytica	hypothetical protein	0.0042	0.0557	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0075	0.1267	0.4229
Chlamydia trachomatis	peptide deformylase	0.0435	0.9085	0.5
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0435	0.9085	0.8976
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0435	0.9085	0.5
Brugia malayi	RNA binding protein	0.0076	0.1305	0.4357
Treponema pallidum	polypeptide deformylase (def)	0.0435	0.9085	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0154	0.2996	0.8695
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1305	0.3788
Mycobacterium tuberculosis	Probable lipase LipE	0.0075	0.1267	0.0226
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2773	0.9255
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0075	0.1267	0.3677
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1267	0.4229
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.0761	0.2209
Leishmania major	hypothetical protein, conserved	0.0075	0.1267	0.2034
Brugia malayi	beta-lactamase family protein	0.0075	0.1267	0.4229
Loa Loa (eye worm)	RNA binding protein	0.0076	0.1305	0.4357
Plasmodium vivax	peptide deformylase, putative	0.0435	0.9085	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.1305	0.4357

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3162 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 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)	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

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: CHEMBL1866085

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 1059397