TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 555.666 | Formula: C27H29N3O6S2
H donors: 1 H acceptors: 5 LogP: 3.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@H](C)[C@@H](Oc2c(C1=O)cc(cn2)c1cc2c(o1)cccc2)CN(S(=O)(=O)c1cccs1)C)C
InChi: 1S/C27H29N3O6S2/c1-17-14-30(18(2)16-31)27(32)21-11-20(23-12-19-7-4-5-8-22(19)35-23)13-28-26(21)36-24(17)15-29(3)38(33,34)25-9-6-10-37-25/h4-13,17-18,24,31H,14-16H2,1-3H3/t17-,18+,24-/m0/s1
InChiKey: SPKVKSMFQLUUDJ-RHGYRFJNSA-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	ataxin 2	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	Nuclear hormone receptor family member nhr-19	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Brugia malayi	beta-lactamase	0.0039	0.0175	0.2572
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0047	0.0688
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0047	0.0688
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0262	0.0661
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0226	0.3315
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0105	0.068	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.1745	0.1598
Onchocerca volvulus		0.0039	0.0175	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0101	0.0227
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0175	0.2572
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0053	0.0285	0.0923
Onchocerca volvulus		0.0039	0.0175	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0254	0.082
Schistosoma mansoni	hypothetical protein	0.0044	0.0213	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.2572
Leishmania major	mitochondrial DNA polymerase beta	0.0328	0.2363	1
Onchocerca volvulus		0.0039	0.0175	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0175	0.0272
Schistosoma mansoni	hypothetical protein	0.0044	0.0213	0.0663
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0047	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.2572
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0262	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0328	0.2363	1
Echinococcus multilocularis	lamin dm0	0.0029	0.0101	0.0085
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0175	0.0515
Echinococcus granulosus	lamin	0.0029	0.0101	0.021
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0328	0.2363	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0047	0.0688
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0036	0.0156	0.0171
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0175	0.02
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0047	0.0688
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0262	0.0661
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0043	0.0209	0.3075
Echinococcus granulosus	Niemann Pick C1 protein	0.0105	0.068	0.2462
Schistosoma mansoni	patched 1	0.0045	0.0226	0.0711
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0047	0.0018
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0047	0.0688
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0047	0.0688
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0039	0.0179	0.2625
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0047	0.0018
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0262	0.0838
Brugia malayi	hypothetical protein	0.003	0.0114	0.1673
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0097	0.1425
Brugia malayi	metabotropic glutamate receptor type 2	0.0021	0.0042	0.0622
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0226	0.0694
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0262	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0175	0.0515
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0226	0.0279
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0047	0.0688
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.2572
Brugia malayi	ecdysteroid receptor	0.0022	0.0047	0.0688
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0262	0.0661
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0047	0.0688
Brugia malayi	beta-lactamase family protein	0.0039	0.0175	0.2572
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.1057	0.4194
Schistosoma mansoni	hypothetical protein	0.0362	0.2621	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0175	0.2572
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0262	0.0337
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0232	0.0526
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0262	1
Schistosoma mansoni	hypothetical protein	0.0044	0.0213	0.0663
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0047	0.0688
Toxoplasma gondii	hypothetical protein	0.0053	0.0284	1
Leishmania major	hypothetical protein, conserved	0.0039	0.0175	0.0272
Onchocerca volvulus		0.0029	0.0101	0.4221
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0047	0.0018
Echinococcus multilocularis	protein patched	0.0045	0.0226	0.0279
Trypanosoma brucei	protein kinase, putative	0.005	0.0262	0.0661
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0047	0.0688
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0175	1
Brugia malayi	hypothetical protein	0.002	0.0032	0.0473
Echinococcus granulosus	expressed conserved protein	0.0099	0.0632	0.2274
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0047	0.0018
Onchocerca volvulus		0.0029	0.0101	0.4221
Mycobacterium ulcerans	hypothetical protein	0.0173	0.119	0.1033
Schistosoma mansoni	hypothetical protein	0.0038	0.0175	0.0514
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0262	0.0661
Schistosoma mansoni	coup transcription factor	0.0022	0.0047	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0262	0.0838
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0175	0.0498
Schistosoma mansoni	lamin	0.0029	0.0101	0.0227
Brugia malayi	beta-lactamase family protein	0.0039	0.0175	0.2572
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0226	0.3315
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.0232	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0101	0.1483
Schistosoma mansoni	lamin	0.0029	0.0101	0.0227
Brugia malayi	hypothetical protein	0.0038	0.0175	0.2568
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.0309	0.0865
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0047	0.0018
Schistosoma mansoni	hypothetical protein	0.0044	0.0213	0.0663
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0175	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.2572
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0047	0.0688
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0226	0.0694
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0262	0.8758
Echinococcus multilocularis	musashi	0.0029	0.0101	0.0085
Brugia malayi	CHE-14 protein	0.0045	0.0226	0.3315
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0232	0.0526
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0047	0.0688
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0285	0.4181
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0175	0.0272
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0114	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0047	0.0688
Echinococcus multilocularis	lamin	0.0029	0.0101	0.0085
Brugia malayi	steroid hormone receptor	0.0022	0.0047	0.0688
Brugia malayi	intermediate filament protein	0.0029	0.0101	0.1483
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0101	0.1483
Echinococcus granulosus	geminin	0.0362	0.2621	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0254	0.0804
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0254	0.373
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0262	0.0337
Loa Loa (eye worm)	hypothetical protein	0.003	0.0114	0.1673
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0254	0.373
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0262	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0105	0.068	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0232	0.0526
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.1057	0.4194
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0047	0.0688
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0047	0.0018
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0262	0.0661
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0254	0.0323
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0254	0.0323
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0262	0.3857
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0107	0.0693	0.2523
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0047	0.0688
Echinococcus granulosus	Niemann Pick C1 protein	0.0151	0.1022	0.379
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0262	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0254	0.082
Mycobacterium ulcerans	AcrR family transcriptional regulator	0.1337	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0047	0.0688
Echinococcus granulosus	lamin dm0	0.0029	0.0101	0.021
Brugia malayi	MAP kinase sur-1	0.005	0.0262	0.3857
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0226	0.5782
Echinococcus multilocularis	Niemann Pick C1 protein	0.0151	0.1022	0.1524
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0175	0.02
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0047	0.0688
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0155	0.1057	0.4194
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0047	0.0018
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0101	0.1483
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0328	0.2363	1
Echinococcus multilocularis	expressed conserved protein	0.0099	0.0632	0.0914
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.2572
Loa Loa (eye worm)	glutamate receptor	0.0017	0.0012	0.0172
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0047	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0262	0.0661
Echinococcus multilocularis	Niemann Pick C1 protein	0.0105	0.068	0.099
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0047	0.0688
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0101	0.1483
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0047	0.0018
Schistosoma mansoni	metabotropic glutamate receptor	0.0036	0.0156	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0175	0.0514
Brugia malayi	nuclear hormone receptor	0.0022	0.0047	0.0688
Mycobacterium ulcerans	transcriptional regulator	0.1337	1	1
Echinococcus multilocularis	geminin	0.0362	0.2621	0.4022
Mycobacterium tuberculosis	Transcriptional regulatory repressor protein (TetR-family) EthR	0.1337	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0254	0.0804
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0047	0.0018
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0047	0.0018
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0173	0.119	0.1033
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0036	0.0156	0.0426
Echinococcus granulosus	intermediate filament protein	0.0029	0.0101	0.021
Schistosoma mansoni	hypothetical protein	0.0362	0.2621	1
Toxoplasma gondii	ABC1 family protein	0.0039	0.0175	0.3605
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0047	0.0688
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0049	0.0254	0.0821
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0175	0.0272
Echinococcus multilocularis	protein dispatched 1	0.0052	0.0274	0.0355
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0262	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0868	0.6447	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0175	0.2572
Brugia malayi	Niemann-Pick C1 protein precursor	0.0105	0.068	1
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0175	0.2572
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0053	0.0285	0.0371
Mycobacterium ulcerans	TetR family transcriptional regulator	0.1337	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0262	0.0854
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0047	0.0688
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0254	0.082
Loa Loa (eye worm)	glutamate receptor	0.0043	0.0209	0.3075
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0047	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0302	0.4445

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1871133

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 1126197