TDR Targets

Basic information

Technical information

TDR Targets ID: 1255018
Name: 4-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl ]-1-oxoisochromene-3-carboxamide
MW: 397.466 | Formula: C26H23NO3
H donors: 1 H acceptors: 2 LogP: 5.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)CCNC(=O)c1oc(=O)c2c(c1c1ccc(cc1)C)cccc2
InChi: 1S/C26H23NO3/c1-17-7-11-19(12-8-17)15-16-27-25(28)24-23(20-13-9-18(2)10-14-20)21-5-3-4-6-22(21)26(29)30-24/h3-14H,15-16H2,1-2H3,(H,27,28)
InChiKey: OBSKBHAXFXMZFU-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

4-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl]-1-oxo-isochromene-3-carboxamide
4-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl]-1-oxo-3-isochromenecarboxamide
1-keto-4-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl]isochromene-3-carboxamide
C378-0409
NCGC00108092-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	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)	RNA 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)	RNA recognition domain-containing protein 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)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	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 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
Brugia malayi	MH2 domain containing protein	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
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	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
Loa Loa (eye worm)	transcription factor SMAD2	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0383	0.0383
Brugia malayi	TAR-binding protein	0.0076	0.5159	0.5159
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0075	0.0075
Echinococcus granulosus	GPCR family 2	0.0019	0.1049	0.1776
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1049	0.1776
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.003	0.1828	0.257
Echinococcus granulosus	Smad4	0.001	0.0389	0.0658
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.3993	0.3993
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5159	0.8738
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.5159	0.5159
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.1181	0.1391
Schistosoma mansoni	smad	0.001	0.0389	0.0658
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0057	0.3762	0.6095
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0253	0.0429
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1049	0.1776
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.1969	0.1969
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.5159	0.5159
Brugia malayi	MH1 domain containing protein	0.001	0.0389	0.0389
Schistosoma mansoni	ap endonuclease	0.0021	0.1181	0.2001
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0087	0.5904	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1049	0.1049
Schistosoma mansoni	ferritin	0.001	0.0418	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0075	0.0075
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.263	0.263
Echinococcus granulosus	ferritin	0.001	0.0418	0.0709
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0253	0.0429
Schistosoma mansoni	ferritin	0.001	0.0418	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0041	0.263	0.263
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0392	0.0665
Echinococcus granulosus	peptidase Clp S14 family	0.0057	0.3762	0.6371
Schistosoma mansoni	Smad4	0.001	0.0389	0.0658
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1049	0.1776
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0057	0.3762	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0389	0.0389
Echinococcus multilocularis	cpg binding protein	0.0034	0.21	0.3556
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0253	0.0429
Schistosoma mansoni	hypothetical protein	0.0019	0.1049	0.1776
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1049	0.1049
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.1181	0.5
Schistosoma mansoni	ferritin light chain	0.001	0.0418	0.0709
Loa Loa (eye worm)	RNA binding protein	0.0076	0.5159	0.5159
Brugia malayi	MH2 domain containing protein	0.001	0.0389	0.0389
Brugia malayi	MH1 domain containing protein	0.001	0.0389	0.0389
Echinococcus granulosus	tar DNA binding protein	0.0076	0.5159	0.8738
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0392	0.0665
Schistosoma mansoni	cpg binding protein	0.0032	0.1969	0.3336
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.1181	0.1181
Brugia malayi	CXXC zinc finger family protein	0.0032	0.1969	0.1969
Schistosoma mansoni	ferritin light chain	0.001	0.0418	0.0709
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	0.5
Brugia malayi	Probable ClpP-like protease	0.0087	0.5904	0.5904
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.1181	0.5
Schistosoma mansoni	ap endonuclease	0.0021	0.1181	0.2001
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.5904	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.4012	0.5994
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.1181	0.2001
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0068	0.453	0.7672
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.1181	0.1391
Schistosoma mansoni	smad1 5 8 and	0.001	0.0389	0.0658
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5159	0.8738
Brugia malayi	Smad1	0.001	0.0389	0.0389
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0253	0.0429
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3993	0.3993
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.1181	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.003	0.1828	0.137
Echinococcus granulosus	cpg binding protein	0.0034	0.21	0.3556
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.1181	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.263	0.4455
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.003	0.1828	0.137
Echinococcus multilocularis	expressed protein	0.001	0.0418	0.0709
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0057	0.3762	0.6371
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.5159	0.5159
Brugia malayi	RNA binding protein	0.0076	0.5159	0.5159
Brugia malayi	MH2 domain containing protein	0.001	0.0389	0.0389
Echinococcus multilocularis	ferritin	0.001	0.0418	0.0709
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1181	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5159	0.8738
Schistosoma mansoni	hypothetical protein	0.0019	0.1049	0.1776
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0389	0.0658
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.5159	0.8738
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0013	0.0023
Echinococcus multilocularis	Smad4	0.001	0.0389	0.0658
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0389	0.0658
Schistosoma mansoni	apoferritin-2	0.001	0.0418	0.0709
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Brugia malayi	MH1 domain containing protein	0.0005	0.0075	0.0075
Schistosoma mansoni	apoferritin-2	0.001	0.0418	0.0709
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0389	0.0389
Toxoplasma gondii	hypothetical protein	0.003	0.1828	0.137
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0087	0.5904	1
Echinococcus granulosus	smad	0.001	0.0389	0.0658
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.5904	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0057	0.3762	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1049	0.1049
Schistosoma mansoni	hypothetical protein	0.0019	0.1049	0.1776
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1181	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0389	0.0658
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.003	0.1828	0.257
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0392	0.0392
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5159	0.8738
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0389	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0087	0.5904	0.5904
Trichomonas vaginalis	ferritin, putative	0.001	0.0418	0.2199
Onchocerca volvulus		0.0032	0.1969	1
Schistosoma mansoni	hypothetical protein	0.0019	0.1049	0.1776
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0087	0.5904	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0389	0.0658
Schistosoma mansoni	ferritin	0.001	0.0418	0.0709
Schistosoma mansoni	cpg binding protein	0.0034	0.21	0.3556
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1181	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3993	0.3993
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1049	0.1049
Brugia malayi	MH1 domain containing protein	0.0005	0.0075	0.0075
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5159	0.8738
Schistosoma mansoni	smad1 5 8 and	0.001	0.0389	0.0658
Schistosoma mansoni	peptidase Clp (S14 family)	0.0087	0.5904	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.1181	0.1391
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.1181	0.1181
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0253	0.0429
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1049	0.1776
Echinococcus multilocularis	smad	0.001	0.0389	0.0658
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1049	0.1776
Echinococcus granulosus	expressed protein	0.001	0.0418	0.0709
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3993	0.3993
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0389	0.0658
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1181	0.5
Schistosoma mansoni	ferritin	0.001	0.0418	0.0709
Schistosoma mansoni	cpg binding protein	0.0034	0.21	0.3556
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.1181	0.2282
Loa Loa (eye worm)	Smad1	0.001	0.0389	0.0389
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0087	0.5904	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.1181	0.2001
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0087	0.5904	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4125 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)	6.3096 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 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 (binding)	= 15.8489 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)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1322944

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 1255018