TDR Targets

Basic information

Technical information

TDR Targets ID: 1515717
Name: [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-3-methy l-2-(phenylsulfonylamino)butanoate
MW: 405.465 | Formula: C20H23NO6S
H donors: 1 H acceptors: 4 LogP: 3.56 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)COC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccccc1
InChi: 1S/C20H23NO6S/c1-14(2)19(21-28(24,25)17-7-5-4-6-8-17)20(23)27-13-18(22)15-9-11-16(26-3)12-10-15/h4-12,14,19,21H,13H2,1-3H3/t19-/m0/s1
InChiKey: ZRQRPEYKQDXGOV-IBGZPJMESA-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-(4-methoxyphenyl)-2-oxo-ethyl] (2S)-3-methyl-2-(phenylsulfonylamino)butanoate
(2S)-3-methyl-2-(phenylsulfonylamino)butanoic acid [2-(4-methoxyphenyl)-2-oxoethyl] ester
(2S)-3-methyl-2-(phenylsulfonylamino)butyric acid [2-keto-2-(4-methoxyphenyl)ethyl] ester
T5211978
ZINC03299619

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	Ras protein let-60	0.0319	0.4107	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.015	0.1632	0.8675
Echinococcus multilocularis	ras gtpase	0.0319	0.4107	0.4107
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Schistosoma mansoni	retinoic acid receptor RXR	0.0066	0.0412	0.0223
Toxoplasma gondii	hypothetical protein	0.0051	0.0194	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.0099	0.0176
Echinococcus granulosus	ras gtpase	0.0319	0.4107	0.4107
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0066	0.0412	0.0223
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.015	0.1635	0.3978
Loa Loa (eye worm)	hypothetical protein	0.0319	0.4107	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.009	0.0769	0.3997
Echinococcus granulosus	FTZ F1 alpha	0.0066	0.0412	0.0412
Plasmodium falciparum	thioredoxin reductase	0.004	0.0028	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0066	0.0412	0.1002
Brugia malayi	PAS domain containing protein	0.0051	0.0193	0.0471
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Echinococcus granulosus	geminin	0.0205	0.2433	0.2433
Schistosoma mansoni	coup transcription factor	0.0066	0.0412	0.0223
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Brugia malayi	photoreceptor-specific nuclear receptor	0.0066	0.0412	0.1002
Plasmodium falciparum	glutathione reductase	0.004	0.0028	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0066	0.0412	0.0412
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0066	0.0412	0.0412
Brugia malayi	Steroid receptor seven-up type 2	0.0066	0.0412	0.1002
Echinococcus multilocularis	ecdysone induced protein 78C	0.0066	0.0412	0.0412
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0317	0.4067	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0054	0.0241	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0167	0.1882	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.0099	0.0176
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Brugia malayi	Ras-related protein R-Ras2	0.0319	0.4107	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0158	0.1751	0.4226
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Leishmania major	mitochondrial DNA polymerase beta	0.0317	0.4067	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0066	0.0412	0.0412
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0066	0.0412	0.0941
Plasmodium vivax	glutathione reductase, putative	0.004	0.0028	0.5
Giardia lamblia	Fructose-bisphosphate aldolase	0.0307	0.3918	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0066	0.0412	0.0223
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0066	0.0412	0.0412
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0066	0.0412	0.1002
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0066	0.0412	0.0941
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0066	0.0412	0.0412
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Echinococcus multilocularis	thioredoxin glutathione reductase	0.004	0.0036	0.0036
Brugia malayi	hypoxia-induced factor 1	0.0158	0.1751	0.4265
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0066	0.0412	0.0412
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0066	0.0412	0.0941
Mycobacterium tuberculosis	Probable oxidoreductase	0.0101	0.0916	0.4791
Brugia malayi	Nuclear hormone receptor-like 1	0.0066	0.0412	0.1002
Loa Loa (eye worm)	steroid hormone receptor	0.0066	0.0412	0.0941
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.009	0.0769	0.3997
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0317	0.4067	1
Brugia malayi	Ras protein let-60	0.0319	0.4107	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0066	0.0412	0.1002
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.015	0.1635	0.3978
Onchocerca volvulus		0.0248	0.3071	1
Brugia malayi	glutathione reductase	0.004	0.0028	0.0068
Brugia malayi	hypothetical protein	0.0171	0.1945	0.4736
Brugia malayi	nuclear hormone receptor	0.0066	0.0412	0.1002
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0066	0.0412	0.1002
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.0099	0.0176
Mycobacterium ulcerans	hypothetical protein	0.0167	0.1882	1
Echinococcus multilocularis	FTZ F1 alpha	0.0066	0.0412	0.0412
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0066	0.0412	0.0223
Brugia malayi	ecdysteroid receptor	0.0066	0.0412	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0066	0.0412	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0171	0.1945	0.47
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0066	0.0412	0.0412
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0101	0.0916	0.4791
Schistosoma mansoni	thyroid hormone receptor	0.0066	0.0412	0.0223
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.3918	0.818
Trichomonas vaginalis	rap1 and, putative	0.0319	0.4107	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0066	0.0412	0.0941
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0066	0.0412	0.0223
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.009	0.0769	0.3997
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0319	0.4107	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2433	0.2283
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0066	0.0412	0.0941
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0066	0.0412	0.0941
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0066	0.0412	0.0412
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0101	0.0916	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Trichomonas vaginalis	rheb, putative	0.0319	0.4107	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0066	0.0412	0.0412
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.015	0.1632	1
Trichomonas vaginalis	dexras1, putative	0.0319	0.4107	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Brugia malayi	steroid hormone receptor	0.0066	0.0412	0.1002
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0066	0.0412	0.0412
Entamoeba histolytica	ras-1, putative	0.0319	0.4107	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.004	0.0036	0.0036
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.015	0.1632	0.8655
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0066	0.0412	0.1002
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0066	0.0412	0.0412
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0317	0.4067	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0066	0.0412	0.0223
Mycobacterium tuberculosis	Probable reductase	0.009	0.0769	0.3997
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.009	0.0769	0.3997
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0412	0.0941
Onchocerca volvulus		0.0066	0.0412	0.134
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0066	0.0412	0.1002
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.0099	0.0176
Schistosoma mansoni	thyroid hormone receptor	0.0066	0.0412	0.0223
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0066	0.0412	0.0412
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0066	0.0412	0.1002
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0066	0.0412	0.0223
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0319	0.4107	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0066	0.0412	0.0412
Echinococcus granulosus	ecdysone induced protein 78C	0.0066	0.0412	0.0412
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0066	0.0412	0.1002
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0066	0.0412	0.1002
Brugia malayi	Pre-SET motif family protein	0.0218	0.2631	0.6408
Trichomonas vaginalis	ral, putative	0.0319	0.4107	1
Echinococcus multilocularis	geminin	0.0205	0.2433	0.2433
Brugia malayi	Thioredoxin reductase	0.004	0.0028	0.0068
Onchocerca volvulus	Bile acid receptor homolog	0.0066	0.0412	0.134
Entamoeba histolytica	Ras family GTPase	0.0319	0.4107	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2433	0.2283
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0101	0.0916	0.4791
Onchocerca volvulus	Protein ultraspiracle homolog	0.0066	0.0412	0.134
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0066	0.0412	0.134
Brugia malayi	nuclear receptor NHR-88	0.0066	0.0412	0.1002
Entamoeba histolytica	Ras family GTPase	0.0319	0.4107	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.2631	0.6383
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.015	0.1635	0.3978
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.009	0.0769	0.3997
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.0028	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0066	0.0412	0.1002
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0066	0.0412	0.0223
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0066	0.0412	0.1002
Schistosoma mansoni	RAR-like nuclear receptor	0.0066	0.0412	0.0223
Treponema pallidum	fructose-bisphosphate aldolase	0.0307	0.3918	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0066	0.0412	0.0941
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0066	0.0412	0.0223
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0066	0.0412	0.1002
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0066	0.0412	0.1002

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2593 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)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	32.6294 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1711309

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 1515717