TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 566.586 | Formula: C26H26N6O7S
H donors: 2 H acceptors: 7 LogP: 1 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@@]1(NC(=O)Cc2ccc(cc2)O)C(=O)N2[C@@H]1OCC(=C2C(=O)OCc1ccccc1)CSc1nnnn1C
InChi: 1S/C26H26N6O7S/c1-31-25(28-29-30-31)40-15-18-14-39-24-26(37-2,27-20(34)12-16-8-10-19(33)11-9-16)23(36)32(24)21(18)22(35)38-13-17-6-4-3-5-7-17/h3-11,24,33H,12-15H2,1-2H3,(H,27,34)/t24-,26+/m1/s1
InChiKey: QGHIVQCBHGZYHH-RSXGOPAZSA-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	chymase 1, mast cell	Starlite/ChEMBL	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	Trypsin family protein	chymase 1, mast cell	247 aa	295 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear receptor NHR-88	0.01	0.2534	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.01	0.2534	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0053	0.0861	0.3398
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0805	0.3127
Schistosoma mansoni	coup transcription factor	0.01	0.2534	1
Onchocerca volvulus		0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0047	0.066	0.2551
Onchocerca volvulus		0.01	0.2534	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.01	0.2534	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0053	0.0861	0.3348
Onchocerca volvulus		0.0047	0.066	0.2551
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0019	0.0074
Schistosoma mansoni	nuclear receptor nhr-48	0.0047	0.066	0.2551
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0047	0.066	0.2551
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.01	0.2534	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0047	0.066	0.2551
Brugia malayi	ecdysone receptor	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Schistosoma mansoni	nuclear receptor	0.0047	0.066	0.2551
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.01	0.2534	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0053	0.0861	0.3348
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.01	0.2534	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0047	0.066	0.2606
Brugia malayi	tailless protein	0.0047	0.066	0.2551
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0047	0.066	0.2551
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.01	0.2534	1
Loa Loa (eye worm)	steroid hormone receptor	0.01	0.2534	1
Brugia malayi	Nuclear hormone receptor-like 1	0.01	0.2534	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0164	0.4788	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0053	0.0861	0.3348
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0805	0.3178
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0805	0.3127
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0861	0.3398
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.01	0.2534	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.01	0.2534	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.01	0.2534	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.01	0.2534	1
Brugia malayi	ecdysteroid receptor	0.01	0.2534	1
Schistosoma mansoni	thyroid hormone receptor	0.01	0.2534	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0047	0.066	0.2551
Schistosoma mansoni	nuclear hormone receptor	0.0047	0.066	0.2551
Brugia malayi	Steroid receptor seven-up type 2	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0861	0.3398
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.01	0.2534	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Schistosoma mansoni	nuclear hormone receptor	0.01	0.2534	1
Brugia malayi	hypothetical protein	0.0053	0.0861	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0861	0.3398
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.01	0.2534	1
Toxoplasma gondii	hypothetical protein	0.005	0.0764	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.01	0.2534	1
Schistosoma mansoni	zinc finger protein	0.0047	0.066	0.2551
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.01	0.2534	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0047	0.066	0.2551
Brugia malayi	steroid hormone receptor	0.01	0.2534	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0047	0.066	0.2551
Brugia malayi	nuclear receptor RXR	0.0053	0.0861	0.3348
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0019	0.0074
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0312	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.01	0.2534	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.01	0.2534	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0147	0.4199	0.3871
Brugia malayi	photoreceptor-specific nuclear receptor	0.01	0.2534	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.01	0.2534	1
Schistosoma mansoni	thyroid hormone receptor	0.01	0.2534	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0312	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0047	0.066	0.2551
Brugia malayi	nuclear hormone receptor family member odr-7	0.0047	0.066	0.2551
Echinococcus granulosus	thyroid hormone receptor alpha	0.0047	0.066	0.2551
Echinococcus multilocularis	nuclear receptor nhr 48	0.0047	0.066	0.2551
Brugia malayi	Nuclear hormone receptor E75	0.0047	0.066	0.2551
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.01	0.2534	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0047	0.066	0.2551
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Brugia malayi	nuclear receptor NHR-88	0.0047	0.066	0.2551
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0047	0.066	0.2551
Echinococcus granulosus	FTZ F1 alpha	0.01	0.2534	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0047	0.066	0.2606
Brugia malayi	hypothetical protein	0.0047	0.066	0.2551
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.01	0.2534	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.01	0.2534	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.01	0.2534	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Schistosoma mansoni	nuclear hormone receptor	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0047	0.066	0.2551
Brugia malayi	hypothetical protein	0.0047	0.066	0.2551
Loa Loa (eye worm)	DR-78	0.0047	0.066	0.2606
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.01	0.2534	1
Brugia malayi	Nuclear hormone receptor E75	0.0047	0.066	0.2551
Brugia malayi	nuclear receptor RXR	0.0047	0.066	0.2551
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.01	0.2534	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.01	0.2534	1
Brugia malayi	hypothetical protein	0.0053	0.0861	0.3348
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.01	0.2534	1
Onchocerca volvulus	Bile acid receptor homolog	0.01	0.2534	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0312	1	1
Schistosoma mansoni	nuclear receptor	0.0047	0.066	0.2551
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0875	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.01	0.2534	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.01	0.2534	1
Schistosoma mansoni	retinoic acid receptor RXR	0.01	0.2534	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Brugia malayi	nuclear receptor NHR-67	0.0047	0.066	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Echinococcus multilocularis	FTZ F1 alpha	0.01	0.2534	1
Brugia malayi	conserved hypotetical protein	0.0047	0.066	0.2551
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0053	0.0861	0.3348
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0861	0.3398
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0861	0.3398
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.01	0.2534	1
Mycobacterium ulcerans	hypothetical protein	0.0164	0.4788	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.01	0.2534	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.01	0.2534	1
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0661	0.2554
Schistosoma mansoni	hypothetical protein	0.0035	0.023	0.084
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.01	0.2534	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.01	0.2534	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0047	0.066	0.2606
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.066	0.2606
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0019	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0805	0.3178
Brugia malayi	Nuclear hormone receptor-like 1	0.0053	0.0861	0.3348
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0047	0.066	0.2551
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0147	0.4199	0.3871
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0053	0.0861	0.3348
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0047	0.066	0.2551
Echinococcus multilocularis	thyroid hormone receptor alpha	0.01	0.2534	1
Brugia malayi	nuclear hormone receptor	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.0661	0.2609
Loa Loa (eye worm)	hypothetical protein	0.0035	0.023	0.0908
Brugia malayi	nuclear hormone receptor	0.0047	0.066	0.2551
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.01	0.2534	1
Echinococcus granulosus	ecdysone induced protein 78C	0.01	0.2534	1
Schistosoma mansoni	RAR-like nuclear receptor	0.01	0.2534	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.023	0.084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.01	0.2534	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.2534	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.14 uM	Inhibitory activity against human serine protease chymase	ChEMBL.	11078187
IC50 (binding)	= 0.14 uM	Inhibitory activity against human serine protease chymase	ChEMBL.	11078187

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 131386