TDR Targets

Basic information

Technical information

TDR Targets ID: 1353583
Name: 4-[[4-(3-cyclopropyl-3-oxoprop-1-enyl)phenyl] amino]-4-oxobutanoic acid
MW: 287.31 | Formula: C16H17NO4
H donors: 2 H acceptors: 4 LogP: 1.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)/C=C/C(=O)C1CC1)CCC(=O)O
InChi: 1S/C16H17NO4/c18-14(12-4-5-12)8-3-11-1-6-13(7-2-11)17-15(19)9-10-16(20)21/h1-3,6-8,12H,4-5,9-10H2,(H,17,19)(H,20,21)/b8-3+
InChiKey: LRTRRTIZVNFMKC-FPYGCLRLSA-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

4-[[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]amino]-4-oxobutanoic acid
4-[[4-(3-cyclopropyl-3-oxo-prop-1-enyl)phenyl]amino]-4-oxo-butanoic acid
4-[[4-[(E)-3-cyclopropyl-3-oxo-prop-1-enyl]phenyl]amino]-4-oxo-butanoic acid
4-[[4-(3-cyclopropyl-3-keto-prop-1-enyl)phenyl]amino]-4-keto-butyric acid
4-[[4-[(E)-3-cyclopropyl-3-keto-prop-1-enyl]phenyl]amino]-4-keto-butyric acid
SMR000273120
BAS 01058003
N-[4-(3-Cyclopropyl-3-oxo-propenyl)-phenyl]-succinamic acid
MLS000713639

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642

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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.0648	0.0578
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0107	0.2094	0.4778
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Onchocerca volvulus		0.0088	0.1701	0.3324
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.032	0.6452	0.6425
Schistosoma mansoni	hypothetical protein	0.0125	0.2454	0.2454
Loa Loa (eye worm)	matrixin family protein	0.0213	0.4256	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1701	0.3825
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0059	0.5
Brugia malayi	Matrixin family protein	0.0088	0.1701	0.3829
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.032	0.6452	0.6425
Plasmodium vivax	peptide deformylase, putative	0.0368	0.7431	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0141	0.2773	0.5
Onchocerca volvulus		0.0125	0.2454	0.5615
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1403	0.1403
Leishmania major	polypeptide deformylase-like protein, putative	0.0141	0.2773	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trichomonas vaginalis	helicase, putative	0.0008	0.0059	0.5
Brugia malayi	Matrixin family protein	0.0088	0.1701	0.3829
Schistosoma mansoni	hypothetical protein	0.0494	1	1
Brugia malayi	Matrixin family protein	0.0088	0.1701	0.3829
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Trypanosoma brucei	Peptide deformylase 2	0.0141	0.2773	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.0648	0.0648
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0368	0.7431	1
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0141	0.2773	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0608	0.119
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Loa Loa (eye worm)	matrixin family protein	0.0195	0.3896	0.9129
Brugia malayi	Hemopexin family protein	0.0125	0.2454	0.5648
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0368	0.7431	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.0608	0.0608
Brugia malayi	Matrixin family protein	0.0088	0.1701	0.3829
Trypanosoma brucei	Polypeptide deformylase 1	0.0141	0.2773	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0608	0.1184
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.0088	0.1701	0.3825
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0074	0.0074
Toxoplasma gondii	hypothetical protein	0.0368	0.7431	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0141	0.2773	0.5
Onchocerca volvulus	Matrilysin homolog	0.0195	0.3896	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2094	0.4774
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0195	0.3896	1
Brugia malayi	Matrixin family protein	0.0213	0.4256	1
Chlamydia trachomatis	peptide deformylase	0.0368	0.7431	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Treponema pallidum	polypeptide deformylase (def)	0.0368	0.7431	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0494	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0368	0.7431	1
Echinococcus granulosus	cpg binding protein	0.0037	0.0648	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1701	0.3825
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0141	0.2773	0.5
Plasmodium falciparum	peptide deformylase	0.0368	0.7431	0.5
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1701	0.3825
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0088	0.1701	0.1701
Mycobacterium ulcerans	peptide deformylase	0.0368	0.7431	1
Onchocerca volvulus	Matrilysin homolog	0.0088	0.1701	0.3324
Schistosoma mansoni	cpg binding protein	0.0037	0.0648	0.0648

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3696 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1447648

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 1353583