TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.562 | Formula: C22H32N2O9S
H donors: 1 H acceptors: 6 LogP: 0.56 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCC(N(C1CCS(=O)(=O)C1)C(=O)COC(=O)C1/C(=C(/OC)\O)/C(=NC(=C1C(=O)OC)C)C)C
InChi: 1S/C22H32N2O9S/c1-7-12(2)24(15-8-9-34(29,30)11-15)16(25)10-33-22(28)19-17(20(26)31-5)13(3)23-14(4)18(19)21(27)32-6/h12,15,19,26H,7-11H2,1-6H3/b20-17+
InChiKey: KOKZVDDXZIBPED-LVZFUZTISA-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

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)	ImpB/MucB/SamB family protein	0.0019	0.3181	0.3181
Loa Loa (eye worm)	hypothetical protein	0.0024	0.4318	0.4318
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.3181	0.3181
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.4318	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.4318	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.4318	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.4318	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.3181	0.7367
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.2773	0.6421
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.2773	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.4318	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.4318	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.3181	0.3181
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.4318	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2524	0.5844
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.4318	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2773	0.2773
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.3181	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.4318	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2524	0.5844
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	1	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.3181	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2773	0.2773
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	1	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.3181	0.7367
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.1637	0.5145
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	1	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	1	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.3181	0.3181
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.3181	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.4318	1
Trypanosoma brucei	unspecified product	0.0013	0.1637	0.5145
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2524	0.5844
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.3181	1
Trypanosoma brucei	unspecified product	0.0019	0.3181	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.4318	0.4318
Loa Loa (eye worm)	hypothetical protein	0.0024	0.4318	0.4318
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.1637	0.5145
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.3181	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.2773	0.5
Mycobacterium ulcerans	hypothetical protein	0.0024	0.4318	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.4318	0.4318
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.3181	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2773	0.2773
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.3181	0.7367
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.3181	0.7367
Toxoplasma gondii	propionate-CoA ligase	0.0007	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.3181	0.3181
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.3181	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2773	0.2773
Onchocerca volvulus		0.0024	0.4318	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.3181	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2773	0.2773
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2524	0.5844
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.4318	1
Trypanosoma brucei	unspecified product	0.0013	0.1637	0.5145
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.4318	0.4318
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.3181	0.7367
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.2773	1
Echinococcus multilocularis	dna polymerase eta	0.0019	0.3181	0.3181
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.3181	0.3181
Schistosoma mansoni	DNA polymerase eta	0.0019	0.3181	0.3181
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.3181	0.7367
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.2773	0.6421
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.4318	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.3181	0.3181
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.4318	1
Echinococcus granulosus	dna polymerase kappa	0.0019	0.3181	0.3181
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.3181	0.3181
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.3181	0.3181
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.4318	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.3181	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.4318	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.3181	0.7367
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.4318	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.3181	0.3181
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.3181	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.1637	0.5145
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.3181	0.7367
Loa Loa (eye worm)	hypothetical protein	0.0024	0.4318	0.4318
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.3181	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.4318	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.3181	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.3181	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.6535 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	79.4328 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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1601098

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1438542