TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.606 | Formula: C26H30N4O4S
H donors: 2 H acceptors: 4 LogP: 4.2 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CSCCC(C(=O)OCC(=O)Nc1c(C)nn(c1C)c1ccccc1)NC(=O)c1cccc(c1)C
InChi: 1S/C26H30N4O4S/c1-17-9-8-10-20(15-17)25(32)27-22(13-14-35-4)26(33)34-16-23(31)28-24-18(2)29-30(19(24)3)21-11-6-5-7-12-21/h5-12,15,22H,13-14,16H2,1-4H3,(H,27,32)(H,28,31)
InChiKey: DLIGENVYDCYOIH-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucosidase, beta, acid	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	O-Glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Onchocerca volvulus	Glucosylceramidase homolog	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423

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)	RNA recognition domain-containing protein domain-containing protein	0.0449	0.5585	0.5585
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0113	0.0533	0.0533
Schistosoma mansoni	hypothetical protein	0.0228	0.2271	0.3588
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0113	0.0533	0.0889
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0722	0.9691	0.9691
Echinococcus granulosus	GPCR family 2	0.0228	0.2271	0.4022
Echinococcus granulosus	geminin	0.0205	0.1913	0.3377
Brugia malayi	Latrophilin receptor protein 2	0.0228	0.2271	0.2271
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0113	0.0533	1
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.5585	0.892
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0228	0.2271	0.2271
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0228	0.2271	0.4022
Brugia malayi	Isocitrate dehydrogenase	0.0113	0.0533	0.0533
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.004	0.0759
Echinococcus multilocularis	isocitrate dehydrogenase	0.0113	0.0533	0.0889
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0113	0.0533	1
Loa Loa (eye worm)	RNA binding protein	0.0449	0.5585	0.5585
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2271	0.2271
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.1913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0722	0.9691	0.9691
Echinococcus multilocularis	tar DNA binding protein	0.0449	0.5585	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0228	0.2271	0.4022
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.3525	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0113	0.0533	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.2078	0.1027
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0113	0.0533	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.2078	0.1027
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.0759
Brugia malayi	isocitrate dehydrogenase	0.0113	0.0533	0.0533
Brugia malayi	TAR-binding protein	0.0449	0.5585	0.5585
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0722	0.9691	0.9691
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.004	0.5
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0113	0.0533	0.0889
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0113	0.0533	0.0889
Schistosoma mansoni	hypothetical protein	0.0228	0.2271	0.3588
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0113	0.0533	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.004	0.0759
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.5585	0.892
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.5585	0.892
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.3525	1
Schistosoma mansoni	hypothetical protein	0.0228	0.2271	0.3588
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0228	0.2271	0.2271
Schistosoma mansoni	hypothetical protein	0.0205	0.1913	0.3012
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0113	0.0533	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0113	0.0533	0.0793
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.5
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0113	0.0533	0.0889
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.5
Brugia malayi	Probable ClpP-like protease	0.008	0.004	0.004
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.3525	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.3525	0.3525
Schistosoma mansoni	hypothetical protein	0.0228	0.2271	0.3588
Echinococcus multilocularis	GPCR, family 2	0.0228	0.2271	0.4022
Echinococcus granulosus	tar DNA binding protein	0.0449	0.5585	1
Schistosoma mansoni	hypothetical protein	0.0494	0.6256	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0228	0.2271	0.4022
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.5585	0.892
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0228	0.2271	0.4022
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.004	0.5
Brugia malayi	RNA binding protein	0.0449	0.5585	0.5585
Loa Loa (eye worm)	TAR-binding protein	0.0449	0.5585	0.5585
Toxoplasma gondii	isocitrate dehydrogenase	0.0113	0.0533	1
Echinococcus multilocularis	geminin	0.0205	0.1913	0.3377
Brugia malayi	latrophilin 2 splice variant baaae	0.0494	0.6256	0.6256
Schistosoma mansoni	hypothetical protein	0.0205	0.1913	0.3012
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.004	0.0759
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0113	0.0533	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0113	0.0533	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0113	0.0533	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0722	0.9691	0.9691
Brugia malayi	RNA recognition motif domain containing protein	0.0449	0.5585	0.5585
Loa Loa (eye worm)	hypothetical protein	0.008	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.0494	0.6256	0.6256
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.3525	1
Schistosoma mansoni	tar DNA-binding protein	0.0449	0.5585	0.892
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.3525	0.3525
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.3525	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0113	0.0533	0.0889
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.3525	1

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)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	18.526 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

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: CHEMBL1397718

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1293784