TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 635.173 | Formula: C33H35ClN4O5S
H donors: 1 H acceptors: 2 LogP: 5.12 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: N#C[C@H]1[C@@H]2Cc3cc(OC)c(cc3[C@@H](N2C)[C@H]2N1[C@@H](CNC(=O)/C=C/c1ccc(s1)Cl)c1cc(OC)c(cc1C2)OC)OC
InChi: 1S/C33H35ClN4O5S/c1-37-23-10-19-13-28(41-3)30(43-5)15-22(19)33(37)24-11-18-12-27(40-2)29(42-4)14-21(18)26(38(24)25(23)16-35)17-36-32(39)9-7-20-6-8-31(34)44-20/h6-9,12-15,23-26,33H,10-11,17H2,1-5H3,(H,36,39)/b9-7+/t23-,24-,25-,26-,33+/m0/s1
InChiKey: FOPNAFPHTNCECC-FGNFEZKTSA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0021	0.0021
Plasmodium vivax	vivapain-2	0.0019	0.0066	0.0066
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0094	0.0612	0.0612
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0066	0.108
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0094	0.0612	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0066	0.108
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0094	0.0612	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Echinococcus multilocularis	cysteine protease	0.0019	0.0066	0.108
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0094	0.0612	1
Loa Loa (eye worm)	ctsf protein	0.0019	0.0066	0.0762
Onchocerca volvulus		0.0019	0.0066	0.0762
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.0066	0.108
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0065	0.0404	0.6602
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.0066	0.0762
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0066	0.108
Leishmania major	oxidoreductase-like protein	0.0094	0.0612	1
Brugia malayi	cathepsin L-like precursor	0.0013	0.0021	0.0344
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0094	0.0612	1
Onchocerca volvulus		0.0019	0.0066	0.0762
Trypanosoma cruzi	cruzipain precursor, putative	0.0072	0.0449	0.7338
Echinococcus multilocularis	cysteine protease	0.0019	0.0066	0.108
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0449	0.7338
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.0066	0.108
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0066	0.108
Onchocerca volvulus		0.0019	0.0066	0.0762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0066	0.0066
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0066	0.108
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0094	0.0612	1
Entamoeba histolytica	cysteine proteinase, putative	0.0013	0.0021	0.0344
Leishmania major	cathepsin L-like protease	0.0072	0.0449	0.7016
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.139	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.0066	0.108
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0066	0.108
Onchocerca volvulus		0.0094	0.0612	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.0066	0.0762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.0066	0.0066
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0066	0.108
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0094	0.0612	0.0612
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Onchocerca volvulus		0.0019	0.0066	0.0762
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.0066	0.0066
Onchocerca volvulus		0.0019	0.0066	0.0762
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0066	0.108
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0094	0.0612	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Trypanosoma cruzi	cysteine peptidase, putative	0.0019	0.0066	0.108
Onchocerca volvulus		0.0019	0.0066	0.0762
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0021	0.0344
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0066	0.0762
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0449	0.7338
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0094	0.0612	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.0066	0.0066
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0094	0.0612	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0021	0.0344
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.0066	0.0762
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0066	0.0762
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0094	0.0612	0.0549
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0066	0.108
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0066	0.108
Schistosoma mansoni	dihydropteridine reductase	0.0094	0.0612	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0066	0.0762
Plasmodium vivax	vivapain-2	0.0019	0.0066	0.0066
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0094	0.0612	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0449	0.7338
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Leishmania major	pteridine reductase 1	0.0094	0.0612	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0094	0.0612	1
Trypanosoma brucei	pteridine reductase 1	0.0094	0.0612	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Leishmania major	cathepsin L-like protease	0.0072	0.0449	0.7016
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.139	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Plasmodium falciparum	enoyl-acyl carrier reductase	0.139	1	1
Echinococcus granulosus	cathepsin l1	0.0013	0.0021	0.0344
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0021	0.0344
Trypanosoma cruzi	major cysteine proteinase, putative	0.0056	0.0338	0.5522
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Entamoeba histolytica	cysteine protease, putative	0.0019	0.0066	0.108
Echinococcus granulosus	cathepsin l1	0.0019	0.0066	0.108
Loa Loa (eye worm)	oxidoreductase	0.0094	0.0612	1
Leishmania major	cathepsin L-like protease	0.0072	0.0449	0.7016
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0021	0.0021
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Onchocerca volvulus		0.0019	0.0066	0.0762
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0094	0.0612	0.0549
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Onchocerca volvulus		0.0094	0.0612	1
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0094	0.0612	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0094	0.0612	1
Loa Loa (eye worm)	cysteine protease	0.0019	0.0066	0.0762
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0066	0.108
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0066	0.108
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.139	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Trypanosoma brucei	oxidoreductase-like protein	0.0094	0.0612	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0449	0.7338
Loa Loa (eye worm)	fibroinase	0.0019	0.0066	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0612	1
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0094	0.0612	0.0549
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.139	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0066	0.108
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0094	0.0612	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0066	0.0066
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.139	1	1
Trichomonas vaginalis	hypothetical protein	0.139	1	1
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.139	1	1
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0094	0.0612	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0066	0.108
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0094	0.0612	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0066	0.0066
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0021	0.0344

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.41 uM	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	ChEMBL.	23434640

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23434640

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: CHEMBL2338272

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 1731365