TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.488 | Formula: C21H22N4O6S
H donors: 4 H acceptors: 4 LogP: -0.21 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)CSc1ccccc1O)N
InChi: 1S/C21H22N4O6S/c1-30-21-10(7-31-20(23)29)14-16(25(21)6-11-19(21)24-11)17(27)9(15(22)18(14)28)8-32-13-5-3-2-4-12(13)26/h2-5,10-11,19,24,26H,6-8,22H2,1H3,(H2,23,29)/t10-,11+,19+,21-/m1/s1
InChiKey: HAKDQRIJZORZLA-MFPFRINCSA-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
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0016	0.0088	0.0088
Schistosoma mansoni	RAR-like nuclear receptor	0.0028	0.1018	0.1018
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0028	0.1018	0.1018
Schistosoma mansoni	thyroid hormone receptor	0.0028	0.1018	0.1018
Onchocerca volvulus	Bile acid receptor homolog	0.0028	0.1018	0.2112
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0028	0.1018	0.1018
Echinococcus multilocularis	FTZ F1 alpha	0.0028	0.1018	0.1018
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0016	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0081	0.5149	0.5315
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0028	0.1018	0.1051
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Onchocerca volvulus		0.0028	0.1018	0.2112
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0028	0.1018	0.1018
Schistosoma mansoni	hypothetical protein	0.0075	0.4688	0.4688
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0088	0.0088
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.1863	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0028	0.1018	0.1018
Entamoeba histolytica	hypothetical protein	0.0039	0.1933	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0028	0.1018	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0028	0.1018	0.1018
Onchocerca volvulus	Protein ultraspiracle homolog	0.0028	0.1018	0.2112
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0028	0.1018	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0098	0.0098
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0028	0.1018	0.1018
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.2136	0.5
Echinococcus granulosus	jun protein	0.0092	0.6032	0.6226
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0028	0.1018	0.1018
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.2136	0.5
Schistosoma mansoni	ankyrin 23/unc44	0.0016	0.0088	0.0088
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0028	0.1018	0.1051
Loa Loa (eye worm)	acetyltransferase	0.0143	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0092	0.6032	0.6226
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0028	0.1018	0.2112
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.2136	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.1933	0.1995
Brugia malayi	Uncoordinated protein 44	0.0016	0.0088	0.0088
Schistosoma mansoni	coup transcription factor	0.0028	0.1018	0.1018
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0028	0.1018	0.1051
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0081	0.5149	0.5149
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Entamoeba histolytica	hypothetical protein	0.0039	0.1933	1
Echinococcus multilocularis	jun protein	0.0092	0.6032	0.6032
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0028	0.1018	0.1018
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0028	0.1018	0.1051
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0088	0.0088
Echinococcus granulosus	netrin receptor unc 5	0.0016	0.0088	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Loa Loa (eye worm)	steroid hormone receptor	0.0028	0.1018	0.1018
Loa Loa (eye worm)	hypothetical protein	0.009	0.5835	0.5835
Entamoeba histolytica	hypothetical protein	0.0039	0.1933	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0028	0.1018	0.1018
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0028	0.1018	0.1018
Brugia malayi	ecdysteroid receptor	0.0028	0.1018	0.1018
Brugia malayi	bZIP transcription factor family protein	0.0092	0.6032	0.6032
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0139	0.9688	1
Onchocerca volvulus		0.0072	0.4492	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0028	0.1018	0.1018
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0028	0.1018	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0028	0.1018	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Brugia malayi	Nuclear hormone receptor-like 1	0.0028	0.1018	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0028	0.1018	0.1018
Brugia malayi	hypothetical protein	0.0072	0.4492	0.4492
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0092	0.6032	0.6032
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0028	0.1018	0.1018
Echinococcus granulosus	ecdysone induced protein 78C	0.0028	0.1018	0.1051
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.1933	0.1933
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0028	0.1018	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0088	0.0088
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0028	0.1018	0.1018
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.2136	0.2205
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.1863	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Echinococcus multilocularis	netrin receptor unc 5	0.0016	0.0088	0.0088
Echinococcus granulosus	Ankyrin	0.0016	0.0098	0.0101
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0028	0.1018	0.1018
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0028	0.1018	0.1018
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0028	0.1018	0.1018
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	1	1
Brugia malayi	Death domain containing protein	0.0016	0.0088	0.0088
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.2136	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0028	0.1018	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0028	0.1018	0.1018
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0028	0.1018	0.1051
Schistosoma mansoni	hypothetical protein	0.0016	0.0088	0.0088
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.2136	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0028	0.1018	0.1051
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0028	0.1018	0.1018
Echinococcus multilocularis	Ankyrin	0.0016	0.0098	0.0098
Brugia malayi	hypothetical protein	0.0039	0.1933	0.1933
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0016	0.0088	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0028	0.1018	0.1018
Brugia malayi	nuclear hormone receptor	0.0028	0.1018	0.1018
Schistosoma mansoni	nuclear hormone receptor	0.0028	0.1018	0.1018
Echinococcus multilocularis	ecdysone induced protein 78C	0.0028	0.1018	0.1018
Entamoeba histolytica	hypothetical protein	0.0039	0.1933	1
Schistosoma mansoni	netrin receptor unc5	0.0016	0.0088	0.0088
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0016	0.0088	0.0088
Brugia malayi	photoreceptor-specific nuclear receptor	0.0028	0.1018	0.1018
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0028	0.1018	0.1018
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0028	0.1018	0.1018
Brugia malayi	nuclear receptor NHR-88	0.0028	0.1018	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0028	0.1018	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0028	0.1018	0.1018
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.1933	0.1933
Brugia malayi	Steroid receptor seven-up type 2	0.0028	0.1018	0.1018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0028	0.1018	0.1018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0028	0.1018	0.1018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0028	0.1018	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0028	0.1018	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1018	0.1018
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0028	0.1018	0.1051
Brugia malayi	steroid hormone receptor	0.0028	0.1018	0.1018
Schistosoma mansoni	hypothetical protein	0.0039	0.1933	0.1933
Schistosoma mansoni	retinoic acid receptor RXR	0.0028	0.1018	0.1018
Schistosoma mansoni	jun-related protein	0.0075	0.4688	0.4688
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0028	0.1018	0.1018
Echinococcus granulosus	death domain containing protein	0.0016	0.0088	0.0091
Echinococcus granulosus	FTZ F1 alpha	0.0028	0.1018	0.1051

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 22 mg kg-1	Effective dose that gave 50% inhibition of tumor growth was calculated towards sarcoma 180 cells which were inoculated subcutaneously to the axillary region of ddY mice	ChEMBL.	8021918
ED50 (functional)	= 22 mg kg-1	Effective dose that gave 50% inhibition of tumor growth was calculated towards sarcoma 180 cells which were inoculated subcutaneously to the axillary region of ddY mice	ChEMBL.	8021918
IC50 (functional)	= 2.2 uM	In vitro anticellular activity tested against HeLa S3 cells	ChEMBL.	8021918
IC50 (functional)	= 2.2 uM	In vitro anticellular activity tested against HeLa S3 cells	ChEMBL.	8021918
ILS (functional)	> 67 %	In vivo antitumor activity against lymphatic leukemia P388 cells resistant to mitomycin C (MMC) was measured as maximal increase in life span of the treated mice at optimal dose of 46 mg/kg	ChEMBL.	8021918
ILS (functional)	> 67 %	In vivo antitumor activity against lymphatic leukemia P388 cells resistant to mitomycin C (MMC) was measured as maximal increase in life span of the treated mice at optimal dose of 46 mg/kg	ChEMBL.	8021918
OD (functional)	= 46 mg kg-1	Optimal dose towards sarcoma 180 cells, inoculated subcutaneously to the axillary region of ddY mice	ChEMBL.	8021918
OD (functional)	= 46 mg kg-1	Optimal dose towards sarcoma 180 cells, inoculated subcutaneously to the axillary region of ddY mice	ChEMBL.	8021918
T/C (functional)	= 0.14 min	Tumor volume of sarcoma 180 cells which were inoculated intravenously to the axillary region of ddY mice, after treatment	ChEMBL.	8021918
T/C (functional)	= 0.14 min	Tumor volume of sarcoma 180 cells which were inoculated intravenously to the axillary region of ddY mice, after treatment	ChEMBL.	8021918

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	8021918

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: CHEMBL298868
PubChem: 9981571

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 76161