TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 544.641 | Formula: C31H36N4O5
H donors: 3 H acceptors: 4 LogP: 3.39 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@H](C)[C@@H](CN(C(=O)Nc2ccccc2)C)Oc2c(C1=O)cccc2NC(=O)Cc1ccccc1)C
InChi: 1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(38)25-15-10-16-26(33-28(37)17-23-11-6-4-7-12-23)29(25)40-27(21)19-34(3)31(39)32-24-13-8-5-9-14-24/h4-16,21-22,27,36H,17-20H2,1-3H3,(H,32,39)(H,33,37)/t21-,22+,27+/m0/s1
InChiKey: GQJMARXKMOCADP-OREGWCPLSA-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	polymerase (DNA directed) iota	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Muscleblind-like protein	0.0155	0.8695	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.8695	1
Plasmodium falciparum	glutathione reductase	0.0124	0.6787	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0043	0.1685	0.2483
Trichomonas vaginalis	glutathione reductase, putative	0.0043	0.1685	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0043	0.1685	0.2483
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0043	0.1685	0.2483
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.2805	0.3226
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0043	0.1685	0.2483
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0444	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.1685	0.5
Leishmania major	trypanothione reductase	0.0124	0.6787	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0444	0.0444
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1955	0.1955
Trypanosoma cruzi	trypanothione reductase, putative	0.0043	0.1685	0.2483
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0043	0.1685	0.1685
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0043	0.1685	0.2483
Plasmodium falciparum	glutathione reductase	0.0043	0.1685	0.2483
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0043	0.1685	0.2483
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0444	0.0511
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0444	0.0444
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0061	0.2805	0.2805
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Echinococcus granulosus	thioredoxin glutathione reductase	0.0124	0.6787	0.6787
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0444	0.0444
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1955	0.2248
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Plasmodium vivax	glutathione reductase, putative	0.0124	0.6787	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0043	0.1685	0.1957
Brugia malayi	glutathione reductase	0.0124	0.6787	0.7806
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0043	0.1685	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0444	0.0655
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0043	0.1685	0.2483
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.2805	0.2805
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0444	0.0511
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Leishmania major	DNA polymerase eta, putative	0.0023	0.0444	0.0655
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1955	0.1955
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0043	0.1685	0.1957
Echinococcus multilocularis	muscleblind protein 1	0.0155	0.8695	0.8695
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0444	0.0655
Trypanosoma brucei	unspecified product	0.0023	0.0444	0.0655
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0043	0.1685	0.2483
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.1685	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0043	0.1685	0.2483
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0444	0.0444
Treponema pallidum	NADH oxidase	0.0043	0.1685	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Loa Loa (eye worm)	glutathione reductase	0.0124	0.6787	0.7806
Toxoplasma gondii	thioredoxin reductase	0.0124	0.6787	1
Trichomonas vaginalis	mercuric reductase, putative	0.0043	0.1685	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1955	0.1955
Mycobacterium tuberculosis	Probable oxidoreductase	0.0043	0.1685	0.1957
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0043	0.1685	0.2483
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0444	0.0511
Loa Loa (eye worm)	thioredoxin reductase	0.0124	0.6787	0.7806
Echinococcus multilocularis	lysine specific demethylase 5A	0.0061	0.2805	0.2805
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Schistosoma mansoni	hypothetical protein	0.0175	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0444	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0155	0.8695	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0444	0.0511
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0043	0.1685	0.1685
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0444	0.0655
Echinococcus multilocularis	geminin	0.0175	1	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0043	0.1685	0.1957
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0043	0.1685	0.2483
Toxoplasma gondii	NADPH-glutathione reductase	0.0043	0.1685	0.2483
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0444	0.0444
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma brucei	trypanothione reductase	0.0124	0.6787	1
Echinococcus multilocularis	muscleblind protein	0.0155	0.8695	0.8695
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1955	0.1955
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1955	0.1955
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0444	0.0444
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0032	0.0967	0.1113
Plasmodium falciparum	thioredoxin reductase	0.0124	0.6787	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0444	0.0655
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0444	0.0444
Plasmodium falciparum	thioredoxin reductase	0.0043	0.1685	0.2483
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0043	0.1685	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1955	0.2248
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0444	0.0655
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0043	0.1685	0.1938
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0043	0.1685	0.2483
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0043	0.1685	0.1685
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0444	0.0444
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0043	0.1685	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0124	0.6787	1
Plasmodium vivax	thioredoxin reductase, putative	0.0124	0.6787	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Schistosoma mansoni	jumonji domain containing protein	0.0061	0.2805	0.2805
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.2805	0.2805
Brugia malayi	jmjC domain containing protein	0.0061	0.2805	0.3226
Trypanosoma cruzi	trypanothione reductase, putative	0.0124	0.6787	1
Echinococcus granulosus	dna polymerase eta	0.0023	0.0444	0.0444
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1955	0.1955
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0032	0.0967	0.1113
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1955	0.1955
Echinococcus granulosus	muscleblind protein	0.0155	0.8695	0.8695
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0043	0.1685	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0124	0.6787	0.6787
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0043	0.1685	0.2483
Brugia malayi	jmjC domain containing protein	0.0061	0.2805	0.3226
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Echinococcus granulosus	lysine specific demethylase 5A	0.0061	0.2805	0.2805
Schistosoma mansoni	hypothetical protein	0.0175	1	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0043	0.1685	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0043	0.1685	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.1685	0.2483
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0061	0.2805	0.2805
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0444	0.0655
Brugia malayi	Thioredoxin reductase	0.0124	0.6787	0.7806

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.631 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	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: CHEMBL1513543

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 1381581