TDR Targets

Basic information

Technical information

TDR Targets ID: 1455597
Name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methox yphenyl)-2-oxochromen-7-yl]oxypropanoylamino] propanoic acid
MW: 542.536 | Formula: C30H26N2O8
H donors: 4 H acceptors: 5 LogP: 4.13 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
InChi: 1S/C30H26N2O8/c1-16(29(35)32-26(30(36)37)11-18-15-31-25-10-5-19(33)12-24(18)25)39-21-8-9-22-23(14-28(34)40-27(22)13-21)17-3-6-20(38-2)7-4-17/h3-10,12-16,26,31,33H,11H2,1-2H3,(H,32,35)(H,36,37)
InChiKey: BAXWAFNJUDITDD-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

3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxo-chromen-7-yl]oxypropanoylamino]propanoic acid
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-[[4-(4-methoxyphenyl)-2-oxo-7-chromenyl]oxy]-1-oxopropyl]amino]propanoic acid
3-(5-hydroxy-1H-indol-3-yl)-2-[2-[2-keto-4-(4-methoxyphenyl)chromen-7-yl]oxypropanoylamino]propionic acid
STOCK1N-54779

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 4	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucosidase, alpha	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus		Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	Glycosyl hydrolases family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	ko:K01187 alpha-glucosidase [EC3.2.1.20], putative	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726
Echinococcus granulosus	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055

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
Leishmania major	hypothetical protein, conserved	0.0043	0.0576	0.9935
Echinococcus multilocularis	muscleblind protein	0.018	0.3419	0.8933
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0045	0.0601	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0576	0.0566
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0591	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0576	0.0566
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.5441	0.8657
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0045	0.0601	1
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0045	0.0601	0.0044
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0576	0.0914
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0179	0.0168
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0576	0.0566
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.058	0.092
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0179	0.2953
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0576	0.0914
Toxoplasma gondii	ABC1 family protein	0.0043	0.0576	0.9419
Schistosoma mansoni	alpha-glucosidase	0.0169	0.319	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0179	0.2953
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0576	0.0566
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0044	0.058	0.0569
Brugia malayi	N-terminal motif family protein	0.0218	0.42	0.42
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0591	0.0046
Brugia malayi	hypothetical protein	0.0024	0.0179	0.0179
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.42	0.4194
Brugia malayi	beta-lactamase	0.0043	0.0576	0.0576
Echinococcus granulosus	ornithine aminotransferase	0.0045	0.0601	0.0077
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0045	0.0601	0.0044
Trichomonas vaginalis	esterase, putative	0.0043	0.0576	0.0914
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0576	0.9935
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0576	0.0566
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0591	0.0057
Echinococcus granulosus	muscleblind protein	0.018	0.3419	0.8933
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.058	0.092
Onchocerca volvulus		0.0043	0.0576	0.0566
Mycobacterium leprae	Probable Acetylornithine aminotransferase ArgD	0.0045	0.0601	0.0044
Plasmodium vivax	ornithine aminotransferase, putative	0.0045	0.0601	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0576	0.0566
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.3759	1
Onchocerca volvulus		0.0043	0.0576	0.0566
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0314	0.6196	1
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0045	0.0601	0.0044
Echinococcus multilocularis	Aminotransferase class III	0.0045	0.0601	0.0077
Trypanosoma brucei	glucosidase, putative	0.0044	0.058	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0576	0.0914
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.058	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.3759	0.3752
Plasmodium falciparum	ornithine aminotransferase	0.0045	0.0601	1
Onchocerca volvulus		0.0497	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0591	0.0057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0591	0.0057
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0045	0.0601	0.0044
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.058	0.092
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.058	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.058	0.092
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	0.0045	0.0601	0.0044
Mycobacterium ulcerans	L-lysine aminotransferase	0.0045	0.0601	0.0044
Loa Loa (eye worm)	hypothetical protein	0.018	0.3419	0.3412
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0045	0.0601	0.0094
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0591	0.0046
Mycobacterium ulcerans	hypothetical protein	0.0314	0.6196	1
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0314	0.6196	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0044	0.058	0.092
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0576	0.9419
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0314	0.6196	1
Schistosoma mansoni	alpha-glucosidase	0.0169	0.319	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0576	0.0576
Leishmania major	hypothetical protein, conserved	0.0024	0.0179	0.2953
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.3759	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0044	0.058	0.0012
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0045	0.0601	0.0044
Brugia malayi	beta-lactamase family protein	0.0043	0.0576	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0576	0.0566
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0044	0.058	0.0012
Onchocerca volvulus		0.0114	0.2036	0.2027
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0044	0.058	0.9507
Echinococcus multilocularis	muscleblind protein 1	0.018	0.3419	0.8933
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0576	0.0914
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0045	0.0601	0.0044
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0179	0.2953
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0576	0.9935
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0016	0.0011	0.0011
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0576	0.9935
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0591	0.0581
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0044	0.058	0.058
Loa Loa (eye worm)	pax transcription factor protein 2	0.0497	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0591	0.0046
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0044	0.058	0.092
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0045	0.0601	0.0044
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0045	0.0601	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0591	0.0591
Schistosoma mansoni	alpha glucosidase	0.0044	0.058	0.0014
Leishmania major	alpha glucosidase II subunit, putative	0.0044	0.058	1
Onchocerca volvulus		0.0043	0.0576	0.0566
Brugia malayi	beta-lactamase family protein	0.0043	0.0576	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0218	0.42	0.4194
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.3759	1
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0045	0.0601	0.0044
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.058	0.092
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.058	0.092
Loa Loa (eye worm)	hypothetical protein	0.018	0.3419	0.3412
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0576	0.0566
Mycobacterium tuberculosis	Probable aminotransferase	0.0314	0.6196	1
Echinococcus granulosus	Aminotransferase class III	0.0045	0.0601	0.0077
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.3759	0.3759
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0314	0.6196	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.058	0.092
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0576	0.0914
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0045	0.0601	0.0601
Mycobacterium leprae	PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT)	0.0045	0.0601	0.0044
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0045	0.0601	0.0044
Brugia malayi	Muscleblind-like protein	0.018	0.3419	0.3419
Echinococcus multilocularis	ornithine aminotransferase	0.0045	0.0601	0.0077
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.058	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.058	1
Echinococcus multilocularis	ornithine aminotransferase	0.0045	0.0601	0.0077

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)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	15.8489 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1611279

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 1455597