TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.98 | Formula: C22H36ClNO
H donors: 2 H acceptors: 1 LogP: 6.03 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCCNC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C.Cl
InChi: 1S/C22H35NO.ClH/c1-16(2)17-6-8-19-18(14-17)7-9-20-21(3,15-23-12-13-24)10-5-11-22(19,20)4;/h6,8,14,16,20,23-24H,5,7,9-13,15H2,1-4H3;1H/t20-,21-,22+;/m0./s1
InChiKey: QRVZQNPOKIYCAK-DGOYXABZSA-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 granulosus	eukaryotic initiation factor 4A	0.0048	0.1617	0.1617
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0048	0.1617	0.1617
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.1617	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.1617	1
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0048	0.1617	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0048	0.1617	0.1617
Echinococcus granulosus	xaa pro aminopeptidase	0.0042	0.1034	0.1034
Treponema pallidum	ATP-dependent RNA helicase	0.0048	0.1617	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0042	0.1034	0.1034
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0048	0.1617	1
Echinococcus multilocularis	xaa pro aminopeptidase	0.0042	0.1034	0.1034
Echinococcus granulosus	cathepsin b	0.0139	1	1
Loa Loa (eye worm)	cathepsin B	0.0046	0.1384	0.1384
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0046	0.1384	0.039
Leishmania major	eukaryotic initiation factor 4a, putative	0.0048	0.1617	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0048	0.1617	0.1617
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0046	0.1384	0.1384
Brugia malayi	eukaryotic initiation factor 4A	0.0048	0.1617	0.1617
Echinococcus multilocularis	cathepsin b	0.0139	1	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0048	0.1617	0.065
Plasmodium vivax	RNA helicase-1, putative	0.0048	0.1617	1
Echinococcus multilocularis	cathepsin b	0.0139	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0048	0.1617	0.1617
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0048	0.1617	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0139	1	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0048	0.1617	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0139	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1617	0.1617
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0048	0.1617	0.065
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0048	0.1617	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0048	0.1617	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0048	0.1617	1
Toxoplasma gondii	cathepsin B	0.0046	0.1384	0.5998
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0048	0.1617	1
Mycobacterium ulcerans	hypothetical protein	0.0031	0	0.5
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0046	0.1384	0.5998
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0048	0.1617	0.1617
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0046	0.1384	0.5998
Loa Loa (eye worm)	hypothetical protein	0.0139	1	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0048	0.1617	1
Echinococcus granulosus	cathepsin b	0.0139	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0139	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0139	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0139	1	1
Wolbachia endosymbiont of Brugia malayi	Xaa-Pro aminopeptidase	0.0042	0.1034	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 250 ug ml-1	Antimicrobial activity against Escherichia coli	ChEMBL.	25440884

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: CHEMBL3343763

Bibliographic References

No literature references available for this target.

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Detailed information for compound 936502