TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.49 | Formula: C21H24N2O6S
H donors: 2 H acceptors: 5 LogP: 2.06 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NCCC(=O)OC(C(=O)c1ccc(cc1)C)C
InChi: 1S/C21H24N2O6S/c1-14-4-6-17(7-5-14)21(26)15(2)29-20(25)12-13-22-30(27,28)19-10-8-18(9-11-19)23-16(3)24/h4-11,15,22H,12-13H2,1-3H3,(H,23,24)
InChiKey: LHCODTVGPCWAML-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	K(lysine) acetyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium hominis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium yoelii	histone acetyltransferase GCN5-related	Get druggable targets OG5_127781	All targets in OG5_127781
Giardia lamblia	Histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Loa Loa (eye worm)	acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Brugia malayi	acetyltransferase, GNAT family protein	Get druggable targets OG5_127781	All targets in OG5_127781
Cryptosporidium parvum	GCN5 like acetylase + bromodomain	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Theileria parva	histone acetyltransferase Gcn5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	Get druggable targets OG5_127781	All targets in OG5_127781
Babesia bovis	histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Entamoeba histolytica	acetyltransferase, GNAT family	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium vivax	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	hypothetical protein	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium falciparum	histone acetyltransferase GCN5	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	bromodomain-containing protein, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Schistosoma japonicum	ko:K06062 p300/CBP-associated factor, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium knowlesi	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	Get druggable targets OG5_127781	All targets in OG5_127781
Neospora caninum	Bromodomain containing protein, related	Get druggable targets OG5_127781	All targets in OG5_127781
Plasmodium berghei	histone acetyltransferase GCN5, putative	Get druggable targets OG5_127781	All targets in OG5_127781
Candida albicans	bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase	Get druggable targets OG5_127781	All targets in OG5_127781
Echinococcus granulosus	histone acetyltransferase KAT2B	Get druggable targets OG5_127781	All targets in OG5_127781
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	Get druggable targets OG5_127781	All targets in OG5_127781

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
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0226	0.1628	0.4023
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0067	0.0165
Brugia malayi	hypothetical protein	0.0156	0.1023	0.1023
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0082	0.0389	0.0961
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.0128	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0507	0.4046	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0107	0.0605	0.2408
Trypanosoma brucei	PAB1-binding protein , putative	0.0102	0.0564	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0226	0.1628	0.4023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0067	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0488	0.3881	0.3881
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.031	0.2354	0.5818
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0714	0.5822	0.5822
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0204	0.1435	0.5
Schistosoma mansoni	Smad4	0.0082	0.0389	0.0961
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.0091	0.0178
Loa Loa (eye worm)	MH2 domain-containing protein	0.12	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0507	0.4046	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0107	0.0605	0.2408
Echinococcus multilocularis	tar DNA binding protein	0.0507	0.4046	1
Entamoeba histolytica	hypothetical protein	0.0106	0.0597	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.0564	0.5
Entamoeba histolytica	hypothetical protein	0.0106	0.0597	1
Brugia malayi	Smad1	0.0082	0.0389	0.0389
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0067	0.0067
Schistosoma mansoni	hypothetical protein	0.0488	0.3881	0.9592
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.0564	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.031	0.2354	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0082	0.0389	0.0961
Loa Loa (eye worm)	26S proteasome regulatory subunit rpn11	0.0042	0.005	0.005
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.0128	0.0317
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.0091	0.075
Loa Loa (eye worm)	Smad1	0.0082	0.0389	0.0389
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0226	0.1628	0.4023
Echinococcus granulosus	GPCR family 2	0.0226	0.1628	0.4023
Echinococcus multilocularis	smad	0.0082	0.0389	0.0961
Brugia malayi	Latrophilin receptor protein 2	0.0226	0.1628	0.1628
Schistosoma mansoni	tar DNA-binding protein	0.0507	0.4046	1
Brugia malayi	MH1 domain containing protein	0.0045	0.0075	0.0075
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0226	0.1628	0.1628
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0067	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1023	0.1023
Brugia malayi	RNA recognition motif domain containing protein	0.0507	0.4046	0.4046
Brugia malayi	TAR-binding protein	0.0507	0.4046	0.4046
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0046	0.008	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0714	0.5822	0.5822
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.031	0.2354	1
Onchocerca volvulus		0.0156	0.1023	1
Toxoplasma gondii	hypothetical protein	0.0107	0.0605	0.2408
Schistosoma mansoni	smad	0.0082	0.0389	0.0961
Brugia malayi	26S proteasome regulatory subunit rpn11	0.0042	0.005	0.005
Schistosoma mansoni	hypothetical protein	0.0226	0.1628	0.4023
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0175	0.119	0.2941
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0507	0.4046	0.4046
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0204	0.1435	0.4744
Brugia malayi	MH2 domain containing protein	0.0082	0.0389	0.0389
Loa Loa (eye worm)	TAR-binding protein	0.0507	0.4046	0.4046
Loa Loa (eye worm)	nuclear factor I	0.0045	0.0075	0.0075
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	0.5
Echinococcus granulosus	smad	0.0082	0.0389	0.0961
Toxoplasma gondii	LsmAD domain-containing protein	0.0102	0.0564	0.2232
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0714	0.5822	0.5822
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0106	0.0597	0.1476
Loa Loa (eye worm)	hypothetical protein	0.031	0.2354	0.2354
Brugia malayi	MH2 domain containing protein	0.0082	0.0389	0.0389
Echinococcus granulosus	peptidase Clp S14 family	0.0204	0.1435	0.3546
Brugia malayi	RNA binding protein	0.0507	0.4046	0.4046
Schistosoma mansoni	hypothetical protein	0.0226	0.1628	0.4023
Schistosoma mansoni	hypothetical protein	0.0226	0.1628	0.4023
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0067	0.0067
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.0128	0.5
Echinococcus multilocularis	Smad4	0.0082	0.0389	0.0961
Schistosoma mansoni	peptidase Clp (S14 family)	0.031	0.2354	0.5818
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0714	0.5822	0.5822
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0175	0.119	0.2941
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.0128	0.0338
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0067	0.0165
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0226	0.1628	0.4023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0067	0.0165
Schistosoma mansoni	transcription factor LCR-F1	0.0106	0.0597	0.1476
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.0128	0.0338
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0204	0.1435	0.5
Brugia malayi	MH1 domain containing protein	0.0082	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0564	0.0564
Brugia malayi	hypothetical protein	0.0106	0.0597	0.0597
Schistosoma mansoni	tar DNA-binding protein	0.0507	0.4046	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.0564	0.2232
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0204	0.1435	0.3546
Schistosoma mansoni	smad1 5 8 and	0.0082	0.0389	0.0961
Leishmania major	hypothetical protein, conserved	0.0102	0.0564	0.5
Schistosoma mansoni	hypothetical protein	0.0106	0.0597	0.1476
Echinococcus granulosus	histone acetyltransferase KAT2B	0.017	0.1148	0.2837
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0067	0.0165
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0046	0.008	0.0198
Schistosoma mansoni	hypothetical protein	0.0046	0.008	0.0198
Brugia malayi	acetyltransferase, GNAT family protein	0.0175	0.119	0.119
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0082	0.0389	0.0961
Loa Loa (eye worm)	MH1 domain-containing protein	0.0082	0.0389	0.0389
Schistosoma mansoni	hypothetical protein	0.0226	0.1628	0.4023
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.031	0.2354	0.5818
Echinococcus granulosus	mothers against decapentaplegic 5	0.0082	0.0389	0.0961
Echinococcus granulosus	Smad4	0.0082	0.0389	0.0961
Echinococcus multilocularis	26S proteasome regulatory subunit N11	0.0042	0.005	0.0124
Brugia malayi	latrophilin 2 splice variant baaae	0.0488	0.3881	0.3881
Loa Loa (eye worm)	acetyltransferase	0.0175	0.119	0.119
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0067	0.0165
Entamoeba histolytica	hypothetical protein	0.0106	0.0597	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0226	0.1628	0.1628
Loa Loa (eye worm)	RNA binding protein	0.0507	0.4046	0.4046
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.031	0.2354	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0082	0.0389	0.0961
Schistosoma mansoni	tar DNA-binding protein	0.0507	0.4046	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0106	0.0597	0.1476
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0075	0.0075
Plasmodium vivax	ataxin-2 like protein, putative	0.0102	0.0564	0.2232
Brugia malayi	Probable ClpP-like protease	0.031	0.2354	0.2354
Echinococcus granulosus	26S proteasome regulatory subunit N11	0.0042	0.005	0.0124
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.0564	0.2232
Brugia malayi	MH1 domain containing protein	0.0082	0.0389	0.0389
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.0128	0.0338
Echinococcus multilocularis	GPCR, family 2	0.0226	0.1628	0.4023
Brugia malayi	MH1 domain containing protein	0.0045	0.0075	0.0075
Brugia malayi	Hypothetical 35.8 kDa protein F37A4.5 in chromosome III	0.0042	0.005	0.005
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.031	0.2354	0.5
Brugia malayi	hypothetical protein	0.0066	0.0253	0.0253
Schistosoma mansoni	smad1 5 8 and	0.0082	0.0389	0.0961
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.0091	0.5
Schistosoma mansoni	smad1 5 8 and	0.0082	0.0389	0.0961
Loa Loa (eye worm)	MH2 domain-containing protein	0.0082	0.0389	0.0389
Brugia malayi	hypothetical protein	0.0102	0.0564	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0226	0.1628	0.1628
Echinococcus granulosus	tar DNA binding protein	0.0507	0.4046	1
Loa Loa (eye worm)	transcription factor SMAD2	0.12	1	1
Entamoeba histolytica	hypothetical protein	0.0106	0.0597	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.031	0.2354	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	1.8526 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)	7.9433 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
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: CHEMBL1574164

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 1418329