TDR Targets

Basic information

Technical information

TDR Targets ID: 870505
Name: 2-[(2-oxochromene-3-carbonyl)amino]ethyl pent anoate
MW: 317.336 | Formula: C17H19NO5
H donors: 1 H acceptors: 3 LogP: 3.21 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
InChi: 1S/C17H19NO5/c1-2-3-8-15(19)22-10-9-18-16(20)13-11-12-6-4-5-7-14(12)23-17(13)21/h4-7,11H,2-3,8-10H2,1H3,(H,18,20)
InChiKey: JXOQNUGSJYBIQA-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

pentanoic acid 2-[[oxo-(2-oxo-3-chromenyl)methyl]amino]ethyl ester
valeric acid 2-[(2-ketochromene-3-carbonyl)amino]ethyl ester
2-[(2-oxochromen-3-yl)carbonylamino]ethyl pentanoate
TULIP026810
ZINC02024092
MLS000104406
SMR000054341

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	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
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352

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
Echinococcus granulosus	muscleblind protein	0.018	0.1957	0.1957
Plasmodium falciparum	histone deacetylase 2	0.085	0.9804	1
Trichomonas vaginalis	histone deacetylase, putative	0.0678	0.7788	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0067	0.0631	0.0631
Schistosoma mansoni	histone deacetylase hda2	0.0867	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0678	0.7788	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0019	0.0072	0.0072
Echinococcus granulosus	histone deacetylase 3	0.0678	0.7788	0.7788
Trichomonas vaginalis	histone deacetylase, putative	0.0678	0.7788	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0017	0.0041	0.0042
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1533	0.1564
Trypanosoma brucei	histone deacetylase 3	0.085	0.9804	1
Echinococcus granulosus	histone deacetylase 6	0.085	0.9804	0.9804
Loa Loa (eye worm)	histone deacetylase 3	0.0678	0.7788	0.7944
Echinococcus multilocularis	muscleblind protein 1	0.018	0.1957	0.1957
Echinococcus multilocularis	histone deacetylase 8	0.0307	0.3443	0.3443
Brugia malayi	MH2 domain containing protein	0.0144	0.1533	0.1564
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0072	0.0074
Schistosoma mansoni	brca1-associated protein (brap2)	0.0017	0.0041	0.0041
Schistosoma mansoni	histone deacetylase	0.0678	0.7788	0.7788
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0017	0.0041	0.0042
Giardia lamblia	Histone deacetylase	0.0678	0.7788	1
Echinococcus multilocularis	histone deacetylase 6	0.085	0.9804	0.9804
Loa Loa (eye worm)	histone deacetylase 1	0.0678	0.7788	0.7944
Echinococcus granulosus	histone deacetylase 7	0.085	0.9804	0.9804
Schistosoma mansoni	histone deacetylase 4 5	0.085	0.9804	0.9804
Brugia malayi	Histone deacetylase family protein	0.085	0.9804	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.1957	0.1996
Schistosoma mansoni	voltage-gated potassium channel	0.0019	0.0072	0.0072
Trichomonas vaginalis	histone deacetylase, putative	0.0678	0.7788	1
Schistosoma mansoni	histone deacetylase hda2	0.0307	0.3443	0.3443
Trypanosoma cruzi	histone deacetylase, putative	0.0307	0.3443	0.3485
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0017	0.0041	0.0052
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.0579	0.0743
Schistosoma mansoni	histone deacetylase	0.0678	0.7788	0.7788
Brugia malayi	histone deacetylase 1 (HD1)	0.0678	0.7788	0.7944
Loa Loa (eye worm)	histone deacetylase 7A	0.085	0.9804	1
Echinococcus granulosus	BRCA1 associated protein	0.0017	0.0041	0.0041
Echinococcus granulosus	histone deacetylase 1	0.0678	0.7788	0.7788
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0017	0.0041	0.0052
Brugia malayi	Histone deacetylase 1	0.0678	0.7788	0.7944
Trypanosoma brucei	histone deacetylase, putative	0.085	0.9804	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0307	0.3443	0.3443
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0067	0.0631	0.0643
Trichomonas vaginalis	histone deacetylase, putative	0.0678	0.7788	1
Trichomonas vaginalis	histone deacetylase, putative	0.0678	0.7788	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.1957	0.1996
Toxoplasma gondii	histone deacetylase HDAC5	0.0307	0.3443	0.3485
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0067	0.0631	0.0631
Leishmania major	histone deacetylase, putative	0.085	0.9804	1
Schistosoma mansoni	brca1-associated protein (brap2)	0.0017	0.0041	0.0041
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0019	0.0072	0.0072
Brugia malayi	BRCA1-associated protein 2 containing protein	0.0017	0.0041	0.0042
Trypanosoma cruzi	histone deacetylase 1, putative	0.0678	0.7788	0.7936
Echinococcus multilocularis	voltage gated potassium channel	0.0019	0.0072	0.0072
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0307	0.3443	1
Echinococcus granulosus	histone deacetylase	0.085	0.9804	0.9804
Loa Loa (eye worm)	histone deacetylase 11	0.0307	0.3443	0.3512
Trypanosoma brucei	histone deacetylase 2	0.0307	0.3443	0.3485
Trypanosoma cruzi	histone deacetylase 1, putative	0.0678	0.7788	0.7936
Echinococcus granulosus	histone deacetylase 8	0.0307	0.3443	0.3443
Toxoplasma gondii	histone deacetylase HDAC4	0.0307	0.3443	0.3485
Brugia malayi	Histone deacetylase family protein	0.085	0.9804	1
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0017	0.0041	0.0042
Schistosoma mansoni	histone deacetylase 4 5	0.085	0.9804	0.9804
Trypanosoma brucei	histone deacetylase 1	0.0678	0.7788	0.7936
Plasmodium vivax	histone deacetylase 2, putative	0.085	0.9804	1
Echinococcus multilocularis	u4:u6.u5 tri snrnp associated protein 2	0.0017	0.0041	0.0041
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0678	0.7788	1
Plasmodium vivax	histone deacetylase 1, putative	0.0678	0.7788	0.7936
Loa Loa (eye worm)	hypothetical protein	0.0307	0.3443	0.3512
Plasmodium vivax	histone deacetylase, putative	0.085	0.9804	1
Leishmania major	histone deacetylase, putative	0.0678	0.7788	0.7936
Trichomonas vaginalis	brca1-associated protein, putative	0.0017	0.0041	0.0052
Loa Loa (eye worm)	hypothetical protein	0.056	0.6401	0.653
Schistosoma mansoni	ubiquitin-specific peptidase 44 (C19 family)	0.0017	0.0041	0.0041
Echinococcus multilocularis	histone deacetylase	0.085	0.9804	0.9804
Loa Loa (eye worm)	histone deacetylase	0.085	0.9804	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0527	0.0537
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0678	0.7788	1
Echinococcus multilocularis	BRCA1 associated protein	0.0017	0.0041	0.0041
Trypanosoma cruzi	histone deacetylase, putative	0.085	0.9804	1
Plasmodium falciparum	histone deacetylase, putative	0.085	0.9804	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0017	0.0041	0.0052
Plasmodium vivax	histone deacetylase, putative	0.0307	0.3443	0.3485
Schistosoma mansoni	voltage-gated potassium channel	0.0019	0.0072	0.0072
Schistosoma mansoni	voltage-gated potassium channel	0.0073	0.0703	0.0703
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0067	0.0631	0.0643
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 5	0.0017	0.0041	0.0041
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 22	0.0017	0.0041	0.0041
Trypanosoma cruzi	histone deacetylase, putative	0.0307	0.3443	0.3485
Toxoplasma gondii	histone deacetylase HDAC1	0.085	0.9804	1
Schistosoma mansoni	ubiquitin-specific peptidase 5 (C19 family)	0.0017	0.0041	0.0041
Schistosoma mansoni	family C19 non-peptidase homologue (C19 family)	0.0017	0.0041	0.0041
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1533	0.1564
Echinococcus granulosus	voltage gated potassium channel	0.0019	0.0072	0.0072
Echinococcus multilocularis	histone deacetylase 3	0.0678	0.7788	0.7788
Echinococcus multilocularis	histone deacetylase 6	0.085	0.9804	0.9804
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0019	0.0072	0.0074
Echinococcus multilocularis	histone deacetylase 7	0.085	0.9804	0.9804
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0017	0.0041	0.0042
Echinococcus multilocularis	histone deacetylase 1	0.0678	0.7788	0.7788
Schistosoma mansoni	voltage-gated potassium channel	0.0073	0.0703	0.0703
Trypanosoma cruzi	histone deacetylase, putative	0.085	0.9804	1
Echinococcus multilocularis	histone deacetylase 6	0.0867	1	1
Leishmania major	histone deacetylase, putative	0.0678	0.7788	0.7936
Loa Loa (eye worm)	BRCA1-associated protein 2 containing protein	0.0017	0.0041	0.0042
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0017	0.0041	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0543	0.6205	0.6329
Loa Loa (eye worm)	ubiquitin specific peptidase 39	0.0017	0.0041	0.0042
Echinococcus granulosus	u4:u6.u5 tri snrnp associated protein 2	0.0017	0.0041	0.0041
Toxoplasma gondii	histone deacetylase HDAC3	0.0678	0.7788	0.7936
Brugia malayi	histone deacetylase 3 (HD3)	0.0678	0.7788	0.7944
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0017	0.0041	0.0042
Loa Loa (eye worm)	ubiquitin carboxyl-terminal hydrolase	0.0017	0.0041	0.0042
Trichomonas vaginalis	BRCA1-associated protein, putative	0.0017	0.0041	0.0052
Toxoplasma gondii	histone deacetylase HDAC2	0.0678	0.7788	0.7936
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0017	0.0041	0.0052
Leishmania major	histone deacetylase, putative	0.085	0.9804	1
Trypanosoma cruzi	histone deacetylase, putative	0.085	0.9804	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 22	0.0017	0.0041	0.0041
Plasmodium falciparum	histone deacetylase 1	0.0678	0.7788	0.7936
Echinococcus granulosus	histone deacetylase 6	0.085	0.9804	0.9804
Echinococcus multilocularis	muscleblind protein	0.018	0.1957	0.1957
Trichomonas vaginalis	histone deacetylase, putative	0.0678	0.7788	1
Brugia malayi	histone deacetylase 11	0.0307	0.3443	0.3512
Brugia malayi	Muscleblind-like protein	0.018	0.1957	0.1996
Trypanosoma brucei	histone deacetylase 4	0.085	0.9804	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.0579	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0678	0.7788	0.7944
Entamoeba histolytica	histone deacetylase, putative	0.0678	0.7788	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	0.7943 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.7783 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)	5.8584 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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: CHEMBL1462155
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 870505