TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.512 | Formula: C23H23N3O3S
H donors: 2 H acceptors: 3 LogP: 4.74 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)C)NS(=O)(=O)C
InChi: 1S/C23H23N3O3S/c1-14-8-10-17-20(12-14)25-22-15(2)6-5-7-18(22)23(17)24-19-11-9-16(13-21(19)29-3)26-30(4,27)28/h5-13,26H,1-4H3,(H,24,25)
InChiKey: WUAXOVBNRFBWIQ-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

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
Trypanosoma cruzi	cysteine peptidase, putative	0.0097	0.0063	1
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.4676	0.6189	1
Onchocerca volvulus	Cathepsin L homolog	0.0097	0.0063	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0097	0.0063	0.0063
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0065	0.002	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Onchocerca volvulus		0.0097	0.0063	1
Brugia malayi	Cathepsin L-like precursor	0.0065	0.002	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0097	0.0063	0.0101
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0063	1
Onchocerca volvulus		0.0097	0.0063	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0097	0.0063	1
Loa Loa (eye worm)	ctsf protein	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Echinococcus granulosus	cathepsin l1	0.0065	0.002	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Schistosoma mansoni	cathepsin F (C01 family)	0.0065	0.002	0.002
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0063	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0065	0.002	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0097	0.0063	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Toxoplasma gondii	cathepsin CPC1	0.7524	1	1
Onchocerca volvulus		0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.002	0.0032
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Brugia malayi	cathepsin L-like precursor	0.0065	0.002	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0097	0.0063	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Trypanosoma cruzi	cruzipain precursor, putative	0.0097	0.0063	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0097	0.0063	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0097	0.0063	0.0101
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.2866	0.3768	0.3768
Loa Loa (eye worm)	cysteine protease	0.0097	0.0063	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0097	0.0063	0.0063
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0097	0.0063	0.0063
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.7524	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.7524	1	1
Onchocerca volvulus		0.0097	0.0063	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0063	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.7524	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.7524	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Onchocerca volvulus	Cathepsin L homolog	0.0097	0.0063	1
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.0063	1
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0063	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Schistosoma mansoni	cathepsin F (C01 family)	0.0097	0.0063	0.0063
Entamoeba histolytica	cysteine proteinase, putative	0.0065	0.002	0.3182
Leishmania major	cysteine peptidase A (CPA)	0.0097	0.0063	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Onchocerca volvulus		0.0097	0.0063	1
Toxoplasma gondii	cathepsin CPC2	0.2866	0.3768	0.3728
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.002	0.0032
Schistosoma mansoni	cathepsin F (C01 family)	0.0097	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0063	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0097	0.0063	1
Echinococcus granulosus	cathepsin l1	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Plasmodium vivax	vivapain-2	0.0097	0.0063	0.0063
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Echinococcus multilocularis	cysteine protease	0.0097	0.0063	1
Brugia malayi	Papain family cysteine protease containing protein	0.0097	0.0063	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Brugia malayi	Cathepsin L-like precursor	0.0097	0.0063	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Loa Loa (eye worm)	fibroinase	0.0097	0.0063	1
Onchocerca volvulus	Cathepsin F homolog	0.0097	0.0063	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.2866	0.3768	0.3768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Onchocerca volvulus		0.0097	0.0063	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Onchocerca volvulus		0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0097	0.0063	0.0101
Trypanosoma cruzi	cysteine peptidase, putative	0.0097	0.0063	1
Echinococcus multilocularis	cysteine protease	0.0097	0.0063	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.7524	1	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0097	0.0063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Entamoeba histolytica	cysteine protease, putative	0.0097	0.0063	1
Leishmania major	cathepsin L-like protease	0.0097	0.0063	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0097	0.0063	1
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.0063	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0097	0.0063	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.7524	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.0063	0.0101
Plasmodium vivax	vivapain-2	0.0097	0.0063	0.0063
Brugia malayi	Cathepsin L-like precursor	0.0065	0.002	0.3182

Activities

Activity type	Activity value	Assay description	Source	Reference
Log 1/D50 (functional)	= 5.2	Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice.	ChEMBL.	7069706
Log 1/LD10 (ADMET)	= 5.13	Compound concentration in mole/kg/day lethal to 10% of mice	ChEMBL.	7069706
pKa	= 7.67	Ionization constant (pKa)	ChEMBL.	7069706

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: CHEMBL106138

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 176297