TDR Targets

Basic information

Technical information

TDR Targets ID: 1589222
Name: methyl 2-[(2R,3R)-2-[3-(2-methoxy-2-oxoethyl) -1H-indol-2-yl]-1-(2,2,2-trifluoroacetyl)-2,3 -dihydroindol-3-yl]acetate
MW: 474.429 | Formula: C24H21F3N2O5
H donors: 1 H acceptors: 3 LogP: 3.53 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C[C@@H]1c2ccccc2N([C@H]1c1[nH]c2c(c1CC(=O)OC)cccc2)C(=O)C(F)(F)F
InChi: 1S/C24H21F3N2O5/c1-33-19(30)11-15-13-7-3-5-9-17(13)28-21(15)22-16(12-20(31)34-2)14-8-4-6-10-18(14)29(22)23(32)24(25,26)27/h3-10,16,22,28H,11-12H2,1-2H3/t16-,22-/m1/s1
InChiKey: QDYXNOGDYCOUPU-OPAMFIHVSA-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

methyl 2-[(2R,3R)-2-[3-(2-methoxy-2-oxo-ethyl)-1H-indol-2-yl]-1-(2,2,2-trifluoroacetyl)indolin-3-yl]acetate
2-[(2R,3R)-2-[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]-1-(2,2,2-trifluoro-1-oxoethyl)-3-indolinyl]acetic acid methyl ester
2-[(2R,3R)-2-[3-(2-keto-2-methoxy-ethyl)-1H-indol-2-yl]-1-(2,2,2-trifluoroacetyl)indolin-3-yl]acetic acid methyl ester
methyl 2-[(2R,3R)-2-[3-(2-methoxy-2-oxo-ethyl)-1H-indol-2-yl]-1-(2,2,2-trifluoroethanoyl)-2,3-dihydroindol-3-yl]ethanoate
NCI60_033115

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	hypothetical protein	0.0455	0.5433	0.5433
Echinococcus multilocularis	microtubule associated protein 2	0.0646	0.8037	0.7949
Echinococcus multilocularis	pyruvate kinase	0.0234	0.2415	0.2072
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0455	0.5433	1
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0138	0.1108	0.1351
Loa Loa (eye worm)	hypothetical protein	0.079	1	1
Plasmodium falciparum	pyruvate kinase	0.0455	0.5433	1
Loa Loa (eye worm)	pyruvate kinase	0.0455	0.5433	0.5433
Giardia lamblia	Hypothetical protein	0.0466	0.5587	1
Leishmania major	pyruvate kinase	0.0455	0.5433	0.4413
Leishmania major	pyruvate kinase	0.0455	0.5433	0.4413
Echinococcus granulosus	pyruvate kinase	0.0234	0.2415	0.2072
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0337	0.3827	0.2448
Brugia malayi	pyruvate kinase, muscle isozyme	0.0096	0.0538	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0453	0.5405	0.5405
Echinococcus multilocularis	geminin	0.0159	0.1394	0.1005
Schistosoma mansoni	hypothetical protein	0.0159	0.1394	0.1005
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.079	1	1
Giardia lamblia	Pyruvate kinase	0.0455	0.5433	0.9591
Schistosoma mansoni	hypothetical protein	0.0159	0.1394	0.1005
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0455	0.5433	1
Chlamydia trachomatis	pyruvate kinase	0.0455	0.5433	1
Echinococcus granulosus	microtubule associated protein 2	0.0646	0.8037	0.7949
Echinococcus multilocularis	pyruvate kinase	0.0455	0.5433	0.5227
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0455	0.5433	0.4413
Loa Loa (eye worm)	hypothetical protein	0.0062	0.007	0.007
Loa Loa (eye worm)	pyruvate kinase	0.0096	0.0538	0.0538
Trichomonas vaginalis	pyruvate kinase, putative	0.0455	0.5433	1
Brugia malayi	pyruvate kinase	0.0096	0.0538	0.0212
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.0777	0.9818	0.9778
Echinococcus multilocularis	pyruvate kinase	0.0234	0.2415	0.2072
Loa Loa (eye worm)	hypothetical protein	0.0777	0.9818	0.9818
Echinococcus multilocularis	pyruvate kinase	0.0359	0.4127	0.3861
Entamoeba histolytica	pyruvate kinase, putative	0.0317	0.3557	0.4602
Loa Loa (eye worm)	pyruvate kinase	0.0455	0.5433	0.5433
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0466	0.5587	1
Schistosoma mansoni	pyruvate kinase	0.0455	0.5433	0.5227
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0777	0.9818	0.9778
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0455	0.5433	1
Plasmodium vivax	pyruvate kinase, putative	0.0455	0.5433	1
Echinococcus granulosus	pyruvate kinase	0.0455	0.5433	0.5227
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0455	0.5433	0.4413
Trichomonas vaginalis	pyruvate kinase, putative	0.0455	0.5433	1
Echinococcus granulosus	pyruvate kinase	0.0234	0.2415	0.2072
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0145	0.1201	0.0803
Toxoplasma gondii	pyruvate kinase PyK1	0.0455	0.5433	1
Mycobacterium ulcerans	hypothetical protein	0.0466	0.5587	1
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0466	0.5587	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0337	0.3827	0.2448
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0777	0.9818	0.9778
Mycobacterium ulcerans	pyruvate kinase	0.0455	0.5433	0.9591
Schistosoma mansoni	jumonji domain containing protein	0.0126	0.095	0.0541
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0777	0.9818	0.9778
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0145	0.1201	0.0803
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0337	0.3827	0.2448
Onchocerca volvulus		0.079	1	1
Schistosoma mansoni	microtubule-associated protein tau	0.0646	0.8037	0.7949
Loa Loa (eye worm)	pyruvate kinase	0.0455	0.5433	0.5433
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.079	1	1
Echinococcus granulosus	pyruvate kinase	0.0455	0.5433	0.5227
Giardia lamblia	Hypothetical protein	0.0466	0.5587	1
Echinococcus multilocularis	pyruvate kinase	0.0234	0.2415	0.2072
Trypanosoma brucei	pyruvate kinase 1, putative	0.0455	0.5433	0.4413
Loa Loa (eye worm)	hypothetical protein	0.0317	0.3557	0.3557
Echinococcus granulosus	geminin	0.0159	0.1394	0.1005
Schistosoma mansoni	pyruvate kinase	0.0455	0.5433	0.5227
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0455	0.5433	1
Schistosoma mansoni	pyruvate kinase	0.0234	0.2415	0.2072
Brugia malayi	jmjC domain containing protein	0.0145	0.1201	0.1536
Treponema pallidum	pyruvate phosphate dikinase	0.019	0.1826	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.079	1	1
Giardia lamblia	Pyruvate kinase	0.0234	0.2415	0.1566
Loa Loa (eye worm)	pyruvate kinase-PB	0.0317	0.3557	0.3557
Loa Loa (eye worm)	jmjC domain-containing protein	0.0088	0.0433	0.0433
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.079	1	1
Echinococcus multilocularis	pyruvate kinase	0.0455	0.5433	0.5227
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0337	0.3827	0.2448
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.079	1	1
Schistosoma mansoni	6-phosphofructokinase	0.079	1	1
Echinococcus granulosus	pyruvate kinase	0.0234	0.2415	0.2072
Trypanosoma brucei	pyruvate kinase 1	0.0455	0.5433	0.4413
Wolbachia endosymbiont of Brugia malayi	pyruvate phosphate dikinase	0.019	0.1826	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.076	0.9579	0.956

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.936	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.598	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.53	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.526	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.524	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.491	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.491	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.474	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.395	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.336	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.201	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	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: CHEMBL1983046

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1589222