TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.768 | Formula: C35H48N2O
H donors: 0 H acceptors: 2 LogP: 8.89 Rotable bonds: 0
Rule of 5 violations (Lipinski): 2
SMILES: C[C@]12Cc3nc4ccccc4nc3C([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](O1)C(C)(C)CC3)C)(C)C
InChi: 1S/C35H48N2O/c1-30(2)16-18-35-19-17-33(6)21(27(35)29(30)38-35)12-13-26-32(5)20-24-28(37-23-11-9-8-10-22(23)36-24)31(3,4)25(32)14-15-34(26,33)7/h8-11,21,25-27,29H,12-20H2,1-7H3/t21-,25+,26-,27+,29-,32+,33-,34-,35+/m1/s1
InChiKey: GHQDCKYBUJNIAT-WUKNXDJTSA-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	0.0075	0.1229	0.4887
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0075	0.1229	0.1229
Schistosoma mansoni	cathepsin F (C01 family)	0.0075	0.1229	0.1229
Brugia malayi	Cathepsin L-like precursor	0.0075	0.1229	0.1229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0075	0.1229	0.4887
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0075	0.1229	0.1229
Entamoeba histolytica	cysteine proteinase, putative	0.0075	0.1229	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0075	0.1229	1
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0391	0.3182
Loa Loa (eye worm)	ctsf protein	0.0075	0.1229	0.0872
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Leishmania major	cathepsin L-like protease	0.0128	0.3245	1
Onchocerca volvulus	Cathepsin L homolog	0.0075	0.1229	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Loa Loa (eye worm)	cysteine protease	0.0075	0.1229	0.0872
Entamoeba histolytica	cysteine protease, putative	0.0075	0.1229	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0075	0.1229	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0305	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0109	0.2514	0.7748
Onchocerca volvulus		0.0075	0.1229	1
Echinococcus granulosus	cathepsin l1	0.0053	0.0391	0.0391
Plasmodium vivax	vivapain-2	0.0075	0.1229	1
Giardia lamblia	Cathepsin B precursor	0.0109	0.2514	0.5
Brugia malayi	Cathepsin L-like precursor	0.0075	0.1229	0.1229
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.1229	0.1229
Echinococcus multilocularis	cathepsin b	0.0305	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Onchocerca volvulus		0.0075	0.1229	1
Echinococcus granulosus	cathepsin b	0.0305	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0305	1	1
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0391	0.0391
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.3245	0.3245
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0109	0.2514	0.2514
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Onchocerca volvulus	Cathepsin F homolog	0.0075	0.1229	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.0391	0.1555
Onchocerca volvulus		0.0075	0.1229	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0109	0.2514	0.6376
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Echinococcus granulosus	cathepsin b	0.0305	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Echinococcus multilocularis	cathepsin b	0.0305	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0305	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0305	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0305	1	1
Onchocerca volvulus		0.0075	0.1229	1
Leishmania major	cathepsin L-like protease	0.0128	0.3245	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0075	0.1229	0.1229
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0391	0.0391
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Brugia malayi	Cathepsin L-like precursor	0.0075	0.1229	0.1229
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Leishmania major	cathepsin L-like protease	0.0128	0.3245	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.0391	0.1555
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0053	0.0391	0.0391
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Onchocerca volvulus		0.0075	0.1229	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0075	0.1229	0.1229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Onchocerca volvulus		0.0075	0.1229	1
Brugia malayi	Cathepsin L-like precursor	0.0075	0.1229	0.1229
Brugia malayi	Cathepsin L-like precursor	0.0075	0.1229	0.1229
Entamoeba histolytica	cysteine proteinase, putative	0.0075	0.1229	1
Echinococcus multilocularis	cysteine protease	0.0075	0.1229	0.1229
Trypanosoma cruzi	cruzipain precursor, putative	0.0128	0.3245	0.3245
Brugia malayi	Cathepsin L-like precursor	0.0075	0.1229	0.1229
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0109	0.2514	0.2514
Loa Loa (eye worm)	cathepsin B	0.0109	0.2514	0.221
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0109	0.2514	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0075	0.1229	0.0872
Onchocerca volvulus	Cathepsin L homolog	0.0075	0.1229	1
Loa Loa (eye worm)	hypothetical protein	0.0305	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0075	0.1229	0.0872
Toxoplasma gondii	cathepsin B	0.0109	0.2514	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.3245	0.3245
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.1229	0.1229
Echinococcus granulosus	cathepsin l1	0.0075	0.1229	0.1229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Giardia lamblia	Cathepsin B precursor	0.0109	0.2514	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Plasmodium vivax	vivapain-2	0.0075	0.1229	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Giardia lamblia	Cathepsin B precursor	0.0109	0.2514	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.3245	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1229	0.0872
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0106	0.2407	0.2407
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.3245	0.3245
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887
Trypanosoma cruzi	major cysteine proteinase, putative	0.0074	0.1179	0.1179
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Echinococcus multilocularis	cysteine protease	0.0075	0.1229	0.1229
Schistosoma mansoni	cathepsin F (C01 family)	0.0075	0.1229	0.1229
Brugia malayi	cathepsin L-like precursor	0.0053	0.0391	0.0391
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0075	0.1229	1
Onchocerca volvulus		0.0075	0.1229	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.0391	0.0391
Loa Loa (eye worm)	fibroinase	0.0075	0.1229	0.0872
Echinococcus multilocularis	cathepsin L cysteine protease	0.0075	0.1229	0.1229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.1229	0.4887
Echinococcus multilocularis	cathepsin L cysteine protease	0.0075	0.1229	0.1229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0075	0.1229	0.4887
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.1229	0.4887

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 250 umol/L	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	ChEMBL.	17371067
IC50 (ADMET)	= 250 umol/L	Cytotoxicity against human CEM cells after 72 hrs by MTT assay	ChEMBL.	17371067

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 418973