TDR Targets

Basic information

Technical information

TDR Targets ID: 1425524
Name: N-[(4-propan-2-yloxyphenyl)methyl]-2H-chromen e-3-carboxamide
MW: 323.386 | Formula: C20H21NO3
H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(Oc1ccc(cc1)CNC(=O)C1=Cc2c(OC1)cccc2)C
InChi: 1S/C20H21NO3/c1-14(2)24-18-9-7-15(8-10-18)12-21-20(22)17-11-16-5-3-4-6-19(16)23-13-17/h3-11,14H,12-13H2,1-2H3,(H,21,22)
InChiKey: BBVSBDSUCMPIJP-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

N-[(4-isopropoxyphenyl)methyl]-2H-chromene-3-carboxamide
N-(4-isopropoxybenzyl)-2H-chromene-3-carboxamide
G669-0985
NCGC00132711-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

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 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0212	0.3	0.3
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0379	0.102
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0671	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0036	0.0036
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0134	0.3548
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0018	0.0036	0.0061
Echinococcus multilocularis	GPCR, family 2	0.0212	0.3	0.5009
Onchocerca volvulus		0.006	0.0672	0.1191
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0212	0.3	0.3
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0194	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0134	0.0134
Echinococcus granulosus	tumor protein p63	0.0408	0.5989	1
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0379	0.5
Echinococcus granulosus	GPCR family 2	0.0212	0.3	0.5009
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0018	0.0036	0.0054
Schistosoma mansoni	hypothetical protein	0.0212	0.3	0.4438
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0134	0.3548
Onchocerca volvulus		0.0041	0.0379	0.0643
Echinococcus multilocularis	segment polarity protein dishevelled	0.0018	0.0036	0.0061
Schistosoma mansoni	dishevelled	0.0018	0.0036	0.0054
Schistosoma mansoni	hypothetical protein	0.0212	0.3	0.4438
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0379	0.0379
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0379	0.0561
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0379	0.102
Toxoplasma gondii	ABC1 family protein	0.0041	0.0379	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0018	0.0036	0.0036
Brugia malayi	glutaminase DH11.1	0.0277	0.3986	0.3986
Brugia malayi	RNA binding protein	0.0194	0.2722	0.2722
Echinococcus granulosus	regulator of G protein signaling 7	0.0018	0.0036	0.0061
Loa Loa (eye worm)	glutaminase	0.0277	0.3986	0.3986
Brugia malayi	RNA recognition motif domain containing protein	0.0194	0.2722	0.2722
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0212	0.3	0.5009
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0212	0.3	0.5009
Brugia malayi	N-terminal motif family protein	0.0368	0.5371	0.5371
Loa Loa (eye worm)	glutaminase 2	0.0277	0.3986	0.3986
Brugia malayi	hypothetical protein	0.0025	0.0134	0.0134
Echinococcus multilocularis	tar DNA binding protein	0.0194	0.2722	0.4545
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0018	0.0036	0.0036
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0379	0.0561
Brugia malayi	TAR-binding protein	0.0194	0.2722	0.2722
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0379	0.102
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0379	1
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0018	0.0036	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0379	0.0379
Schistosoma mansoni	z-protein (S1r protein)	0.0018	0.0036	0.0054
Echinococcus granulosus	tar DNA binding protein	0.0194	0.2722	0.4545
Schistosoma mansoni	tar DNA-binding protein	0.0194	0.2722	0.4027
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0134	0.3548
Schistosoma mansoni	hypothetical protein	0.0212	0.3	0.4438
Echinococcus multilocularis	regulator of G protein signaling 7	0.0018	0.0036	0.0061
Brugia malayi	hypothetical protein	0.0018	0.0036	0.0036
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0134	1
Loa Loa (eye worm)	hypothetical protein	0.0459	0.676	0.676
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0671	1	1
Brugia malayi	hypothetical protein	0.0016	0.0002	0.0002
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0134	1
Loa Loa (eye worm)	DIX domain-containing protein	0.0018	0.0036	0.0036
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0671	1	1
Brugia malayi	beta-lactamase	0.0041	0.0379	0.0379
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0379	0.0379
Echinococcus granulosus	segment polarity protein dishevelled	0.0018	0.0036	0.0061
Loa Loa (eye worm)	hypothetical protein	0.006	0.0672	0.0672
Schistosoma mansoni	tar DNA-binding protein	0.0194	0.2722	0.4027
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0379	0.0379
Brugia malayi	beta-lactamase family protein	0.0041	0.0379	0.0379
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0212	0.3	0.5009
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0134	0.3548
Schistosoma mansoni	glutaminase	0.0277	0.3986	0.5896
Brugia malayi	beta-lactamase family protein	0.0041	0.0379	0.0379
Schistosoma mansoni	tar DNA-binding protein	0.0194	0.2722	0.4027
Brugia malayi	MH2 domain containing protein	0.0144	0.1961	0.1961
Brugia malayi	hypothetical protein	0.0018	0.0036	0.0036
Brugia malayi	latrophilin 2 splice variant baaae	0.0459	0.676	0.676
Leishmania major	hypothetical protein, conserved	0.0025	0.0134	0.3548
Echinococcus granulosus	segment polarity protein dishevelled	0.0018	0.0036	0.0061
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0212	0.3	0.3
Toxoplasma gondii	hypothetical protein	0.0018	0.0036	0.0956
Schistosoma mansoni	regulator of G protein signaling	0.0018	0.0036	0.0054
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0379	0.102
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0379	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0018	0.0036	0.0061
Trichomonas vaginalis	glutaminase, putative	0.0277	0.3986	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0212	0.3	0.5009
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0379	0.0379
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0379	0.0379
Schistosoma mansoni	dep domain containing protein	0.0018	0.0036	0.0054
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1961	0.1961
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0379	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0036	0.0036
Brugia malayi	regulator of G-protein signaling egl-10	0.0018	0.0036	0.0036
Onchocerca volvulus		0.0041	0.0379	0.0643
Echinococcus multilocularis	segment polarity protein dishevelled	0.0018	0.0036	0.0061
Loa Loa (eye worm)	RNA binding protein	0.0194	0.2722	0.2722
Schistosoma mansoni	tar DNA-binding protein	0.0194	0.2722	0.4027
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0134	0.3548
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0379	0.102
Echinococcus granulosus	regulator of G protein signaling 7	0.0018	0.0036	0.0061
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0368	0.5371	1
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0379	0.102
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1961	0.1961
Brugia malayi	DIX domain containing protein	0.0018	0.0036	0.0036
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0379	0.102
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0379	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0368	0.5371	0.5371
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0672	0.0994
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0379	0.0633
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0379	0.102
Schistosoma mansoni	tar DNA-binding protein	0.0194	0.2722	0.4027
Mycobacterium ulcerans	glutaminase	0.0277	0.3986	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0379	0.0379
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0379	0.0379
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0259	0.3715	1
Schistosoma mansoni	hypothetical protein	0.0459	0.676	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0379	0.102
Leishmania major	hypothetical protein, conserved	0.0041	0.0379	1
Echinococcus multilocularis	tumor protein p63	0.0408	0.5989	1
Onchocerca volvulus		0.0041	0.0379	0.0643
Loa Loa (eye worm)	TAR-binding protein	0.0194	0.2722	0.2722
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0379	0.102
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0018	0.0036	0.0036
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0379	1
Brugia malayi	Latrophilin receptor protein 2	0.0212	0.3	0.3
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0379	0.0633
Schistosoma mansoni	hypothetical protein	0.0212	0.3	0.4438
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0036	0.0036
Schistosoma mansoni	dishevelled	0.0018	0.0036	0.0054

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.2512 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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: CHEMBL1554310

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 1425524