TDR Targets

Basic information

Technical information

TDR Targets ID: 1292013
Name: 2-(3-methylindol-1-yl)-1-phenylethanone
MW: 249.307 | Formula: C17H15NO
H donors: 0 H acceptors: 1 LogP: 3.88 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1)Cn1cc(c2c1cccc2)C
InChi: 1S/C17H15NO/c1-13-11-18(16-10-6-5-9-15(13)16)12-17(19)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChiKey: GHOPHUHSHPHZKV-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

2-(3-methylindol-1-yl)-1-phenyl-ethanone
2-(3-methyl-1-indolyl)-1-phenylethanone
2-(3-Methyl-indol-1-yl)-1-phenyl-ethanone
BAS 00340632
ZINC00242671
STOCK2S-06531

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	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 mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	dnaJ subfamily B	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
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

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1129	0.2207
Schistosoma mansoni	lamin	0.0029	0.049	0.049
Schistosoma mansoni	smad	0.001	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0288	0.0215
Loa Loa (eye worm)	hypothetical protein	0.006	0.1129	0.2207
Onchocerca volvulus		0.0052	0.0956	0.1713
Onchocerca volvulus		0.0035	0.0608	0.0433
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0901	0.1758
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0173	0.0322
Brugia malayi	hypothetical protein	0.0162	0.3212	0.6311
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0901	0.0833
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0059	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1287	0.1287
Brugia malayi	RNA binding protein	0.0068	0.1287	0.2519
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0099	0.0099
Echinococcus granulosus	intermediate filament protein	0.0029	0.049	0.0418
Schistosoma mansoni	hypothetical protein	0.0019	0.0288	0.0288
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0288	0.0549
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0901	0.0901
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.074	0.074
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0115	0.0208
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0099	0.0025
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.074	0.144
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0118	0.0214
Brugia malayi	MH1 domain containing protein	0.001	0.0099	0.0177
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0184	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3212	0.6311
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1287	0.1287
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0099	0.0177
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0608	0.1179
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1287	0.1287
Brugia malayi	MH1 domain containing protein	0.001	0.0099	0.0177
Echinococcus multilocularis	lamin	0.0029	0.049	0.0418
Schistosoma mansoni	cpg binding protein	0.0035	0.0608	0.0608
Schistosoma mansoni	smad1 5 8 and	0.001	0.0099	0.0099
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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0901	0.0901
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0215	0.0405
Schistosoma mansoni	cpg binding protein	0.0037	0.0648	0.0648
Echinococcus multilocularis	smad	0.001	0.0099	0.0025
Trichomonas vaginalis	helicase, putative	0.0008	0.0059	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1129	0.2207
Brugia malayi	intermediate filament protein	0.0029	0.049	0.0946
Schistosoma mansoni	hypothetical protein	0.0019	0.0288	0.0288
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Echinococcus granulosus	cpg binding protein	0.0037	0.0648	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0041	0.074	0.144
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0479	0.0925
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0901	0.1758
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1403	0.1403
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Schistosoma mansoni	Smad4	0.001	0.0099	0.0099
Echinococcus multilocularis	musashi	0.0029	0.049	0.0418
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.049	0.0946
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0288	0.0215
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0901	0.0833
Echinococcus granulosus	tar DNA binding protein	0.0068	0.1287	0.1222
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0288	0.0549
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0956	0.0956
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0288	0.0549
Echinococcus granulosus	GPCR family 2	0.0019	0.0288	0.0215
Echinococcus granulosus	survival motor neuron protein 1	0.0254	0.5083	0.5047
Brugia malayi	MH2 domain containing protein	0.0144	0.2847	0.5592
Loa Loa (eye worm)	RNA binding protein	0.0068	0.1287	0.2519
Brugia malayi	MH2 domain containing protein	0.001	0.0099	0.0177
Brugia malayi	MH2 domain containing protein	0.001	0.0099	0.0177
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	0.5083	0.5047
Echinococcus granulosus	lamin	0.0029	0.049	0.0418
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0099	0.0025
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0184	0.011
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.1287	0.2519
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0901	0.0901
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0099	0.0025
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1287	0.1287
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1129	0.2207
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.1242	0.5
Echinococcus multilocularis	lamin dm0	0.0029	0.049	0.0418
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.049	0.0946
Echinococcus multilocularis	Smad4	0.001	0.0099	0.0025
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.1287	0.2519
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0173	0.0322
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0901	0.0833
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1287	0.1287
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2847	0.5592
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.049	0.0946
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0184	0.011
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0254	0.5083	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Schistosoma mansoni	lamin	0.0029	0.049	0.049
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0099	0.0177
Schistosoma mansoni	smad1 5 8 and	0.001	0.0099	0.0099
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Brugia malayi	hypothetical protein	0.0254	0.5083	1
Schistosoma mansoni	hypothetical protein	0.0052	0.0956	0.0956
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0099	0.0025
Schistosoma mansoni	hypothetical protein	0.0019	0.0288	0.0288
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0901	0.0833
Loa Loa (eye worm)	hypothetical protein	0.0029	0.049	0.0946
Brugia malayi	TAR-binding protein	0.0068	0.1287	0.2519
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0215	0.0405
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0608	0.1179
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0059	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.0648	0.0648
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0074	0.0074
Onchocerca volvulus		0.0162	0.3212	1
Echinococcus granulosus	smad	0.001	0.0099	0.0025
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2847	0.5592
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.1287	0.1222
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0288	0.0215
Schistosoma mansoni	smad1 5 8 and	0.001	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0288	0.0549
Loa Loa (eye worm)	Smad1	0.001	0.0099	0.0177
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0956	0.1865
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0059	0.5
Echinococcus granulosus	lamin dm0	0.0029	0.049	0.0418
Echinococcus multilocularis	cpg binding protein	0.0037	0.0648	0.0578
Brugia malayi	Smad1	0.001	0.0099	0.0177
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0288	0.0215
Schistosoma mansoni	hypothetical protein	0.0019	0.0288	0.0288
Echinococcus granulosus	Smad4	0.001	0.0099	0.0025
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0059	0.5
Schistosoma mansoni	intermediate filament proteins	0.0029	0.049	0.049
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0288	0.0215
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.1287	0.2519

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0891 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)	11.2202 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)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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)	= 17.7828 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)	32.6427 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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
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: CHEMBL1410397

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 1292013