TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.561 | Formula: C25H24N6O4S
H donors: 3 H acceptors: 4 LogP: 3.31 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(/C=N/NC(=O)Nc2ccc(cc2)c2nc3ccsc3c(n2)N2CCOCC2)ccc1O
InChi: 1S/C25H24N6O4S/c1-34-21-14-16(2-7-20(21)32)15-26-30-25(33)27-18-5-3-17(4-6-18)23-28-19-8-13-36-22(19)24(29-23)31-9-11-35-12-10-31/h2-8,13-15,32H,9-12H2,1H3,(H2,27,30,33)/b26-15+
InChiKey: OAMQWQUNJMAPFL-CVKSISIWSA-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
Onchocerca volvulus	Cathepsin L homolog	0.0346	0.1203	1
Entamoeba histolytica	cysteine proteinase, putative	0.0346	0.1203	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0346	0.1203	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Brugia malayi	Cathepsin L-like precursor	0.0249	0.06	0.0291
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.062	0.2896	0.2662
Toxoplasma gondii	cathepsin B	0.062	0.2896	1
Trypanosoma cruzi	cysteine protease, putative	0.0203	0.0318	0.0318
Onchocerca volvulus		0.0346	0.1203	1
Entamoeba histolytica	cysteine proteinase, putative	0.0249	0.06	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0203	0.0318	0.0318
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0346	0.1203	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0393	0.1488	0.1488
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Loa Loa (eye worm)	cathepsin B	0.062	0.2896	0.2443
Echinococcus granulosus	cathepsin l1	0.0249	0.06	0.0291
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0346	0.1203	0.0642
Onchocerca volvulus		0.0346	0.1203	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0346	0.1203	0.1203
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Brugia malayi	cathepsin L-like precursor	0.0249	0.06	0.0291
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Echinococcus multilocularis	cysteine protease	0.0346	0.1203	0.0914
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Loa Loa (eye worm)	hypothetical protein	0.1769	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0346	0.1203	0.0914
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Loa Loa (eye worm)	hypothetical protein	0.0346	0.1203	0.0642
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0249	0.06	0.1092
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.062	0.2896	0.2896
Onchocerca volvulus		0.0346	0.1203	1
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1203	0.0914
Brugia malayi	Papain family cysteine protease containing protein	0.0346	0.1203	0.0914
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Plasmodium vivax	vivapain-2	0.0346	0.1203	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Echinococcus multilocularis	cathepsin L cysteine protease	0.0346	0.1203	0.0914
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Schistosoma mansoni	cathepsin F (C01 family)	0.0249	0.06	0.0291
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0249	0.06	0.1092
Onchocerca volvulus		0.0346	0.1203	1
Entamoeba histolytica	cysteine proteinase, putative	0.0346	0.1203	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Loa Loa (eye worm)	cysteine protease	0.0346	0.1203	0.0642
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Onchocerca volvulus	Cathepsin L homolog	0.0346	0.1203	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1769	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Leishmania major	cathepsin L-like protease	0.0393	0.1488	0.1684
Leishmania major	cathepsin L-like protease	0.0393	0.1488	0.1684
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0346	0.1203	1
Echinococcus multilocularis	cathepsin b	0.1769	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0346	0.1203	0.3433
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0346	0.1203	0.3433
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Brugia malayi	Cathepsin L-like precursor	0.0249	0.06	0.0291
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1769	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1769	1	1
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1203	0.0914
Leishmania major	cathepsin L-like protease	0.0393	0.1488	0.1684
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Giardia lamblia	Cathepsin B precursor	0.062	0.2896	0.5
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1203	0.0914
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1769	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0346	0.1203	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0249	0.06	0.0291
Loa Loa (eye worm)	fibroinase	0.0346	0.1203	0.0642
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0346	0.1203	0.0914
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Trypanosoma cruzi	cysteine proteinase, putative	0.0203	0.0318	0.0318
Plasmodium vivax	vivapain-2	0.0346	0.1203	1
Onchocerca volvulus		0.0346	0.1203	1
Echinococcus granulosus	cathepsin b	0.1769	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Schistosoma mansoni	cathepsin F (C01 family)	0.0346	0.1203	0.0914
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.062	0.2896	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1769	1	1
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1203	0.0914
Loa Loa (eye worm)	ctsf protein	0.0346	0.1203	0.0642
Trypanosoma cruzi	cysteine peptidase, putative	0.0203	0.0318	0.0318
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0346	0.1203	0.0914
Echinococcus granulosus	cathepsin l1	0.0346	0.1203	0.0914
Onchocerca volvulus		0.0346	0.1203	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0346	0.1203	0.0914
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0346	0.1203	0.0914
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0295	0.0885	0.0885
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1203	0.0914
Onchocerca volvulus		0.0346	0.1203	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Trypanosoma brucei	cysteine peptidase C (CPC)	0.062	0.2896	1
Giardia lamblia	Cathepsin B precursor	0.062	0.2896	0.5
Entamoeba histolytica	cysteine protease, putative	0.0346	0.1203	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0393	0.1488	0.1488
Trypanosoma cruzi	cysteine peptidase, putative	0.0393	0.1488	0.1488
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0203	0.0318	0.0318
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0393	0.1488	0.4539
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0346	0.1203	0.0642
Giardia lamblia	Cathepsin B precursor	0.062	0.2896	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.062	0.2896	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1203	0.3433
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1203	0.3433
Echinococcus multilocularis	cysteine protease	0.0346	0.1203	0.0914
Trypanosoma cruzi	cysteine peptidase, putative	0.0393	0.1488	0.1488
Echinococcus multilocularis	cathepsin L cysteine protease	0.0346	0.1203	0.0914
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1203	0.0914
Echinococcus granulosus	cathepsin b	0.1769	1	1
Echinococcus multilocularis	cathepsin b	0.1769	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.095 umol/L	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability after 72 hrs by MTT assay	ChEMBL.	25440879

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25440879

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: CHEMBL3343737

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 936178