TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.983 | Formula: C23H35ClNO2-
H donors: 2 H acceptors: 1 LogP: 5.9 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCc1cc(O)c2c(c1)OC([C@H]1C2CC(=CC1)CNCC)(C)C.[Cl-]
InChi: 1S/C23H35NO2.ClH/c1-5-7-8-9-16-13-20(25)22-18-12-17(15-24-6-2)10-11-19(18)23(3,4)26-21(22)14-16;/h10,13-14,18-19,24-25H,5-9,11-12,15H2,1-4H3;1H/p-1/t18?,19-;/m1./s1
InChiKey: GDDLWHNVBSXPLB-SQTGWKPBSA-M

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
Brugia malayi	hypothetical protein	0.0122	0.0752	0.0752
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.052	0.052
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0188	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0571	0.0571
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0018	0.0018
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0094	0.0094
Toxoplasma gondii	ABC1 family protein	0.0036	0.0094	0.0094
Brugia malayi	beta-lactamase	0.0036	0.0094	0.0094
Giardia lamblia	Macrophage migration inhibitory factor	0.1339	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.052	0.1419
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.1339	1	1
Brugia malayi	hypothetical protein	0.0236	0.1617	0.1617
Trichomonas vaginalis	conserved hypothetical protein	0.1339	1	1
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.1339	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0236	0.1617	0.4411
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0094	0.0257
Schistosoma mansoni	hypothetical protein	0.0506	0.3666	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0571	0.0571
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.052	0.1419
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0094	0.0094
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0018	0.0018
Schistosoma mansoni	lamin	0.0027	0.0026	0.0071
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0778	0.2121
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0064	0.0064
Leishmania major	macrophage migration inhibitory factor-like protein	0.1339	1	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0341	0.2412	0.2412
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0752	1
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0064	0.0064
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.0099	0.0571	0.0571
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.052	0.052
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0188	0.0512
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0636	0.4659	0.4659
Echinococcus granulosus	intermediate filament protein	0.0027	0.0026	0.0071
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0094	0.0094
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0026	0.0026
Onchocerca volvulus		0.0099	0.0571	0.7502
Schistosoma mansoni	hypothetical protein	0.0506	0.3666	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0094	0.0094
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0026	0.0026
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0094	0.0257
Echinococcus granulosus	geminin	0.0506	0.3666	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0094	0.0094
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.0778	0.2121
Schistosoma mansoni	lamin	0.0027	0.0026	0.0071
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.1339	1	1
Echinococcus multilocularis	snurportin 1	0.0341	0.2412	0.6579
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.0341	0.2412	0.6579
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0571	0.0571
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0094	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0778	0.2121
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0094	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0188	0.0512
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0752	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0094	0.0094
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0018	0.0018
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.052	0.1419
Onchocerca volvulus		0.0036	0.0094	0.0938
Entamoeba histolytica	hypothetical protein	0.0026	0.0018	0.0018
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.0778	0.0778
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0094	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0094	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0018	0.0018
Plasmodium falciparum	importin beta, putative	0.0032	0.0064	0.0064
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0094	1
Schistosoma mansoni	importin beta-1	0.0032	0.0064	0.0175
Echinococcus granulosus	snurportin 1	0.0341	0.2412	0.6579
Onchocerca volvulus		0.0036	0.0094	0.0938
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0094	0.5
Brugia malayi	secreted modular calcium-binding protein 1	0.0099	0.0571	0.0571
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0778	0.2121
Brugia malayi	RNA binding protein	0.0126	0.0778	0.0778
Leishmania major	macrophage migration inhibitory factor-like protein	0.1339	1	1
Onchocerca volvulus		0.0099	0.0571	0.7502
Onchocerca volvulus		0.0036	0.0094	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0094	0.0094
Echinococcus multilocularis	musashi	0.0027	0.0026	0.0071
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.1565	1
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0752	0.0752
Trichomonas vaginalis	esterase, putative	0.0036	0.0094	0.0094
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0064	0.6799
Echinococcus multilocularis	lamin dm0	0.0027	0.0026	0.0071
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0094	0.5
Loa Loa (eye worm)	thyroglobulin type-1 repeat family protein	0.0099	0.0571	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0022	0.0022
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0094	0.0094
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0636	0.4659	0.4659
Loa Loa (eye worm)	hypothetical protein	0.0236	0.1617	0.1617
Mycobacterium ulcerans	lipase LipD	0.0036	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0752	0.0752
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0094	0.0094
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.052	0.1419
Brugia malayi	beta-lactamase family protein	0.0036	0.0094	0.0094
Echinococcus multilocularis	survival motor neuron protein 1	0.0236	0.1617	0.4411
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0094	0.0257
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.052	0.1419
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.0099	0.0571	0.0571
Leishmania major	hypothetical protein, conserved	0.0036	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0571	0.0571
Brugia malayi	Thyroglobulin type-1 repeat family protein	0.0099	0.0571	0.0571
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0026	0.0071
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0064	0.0064
Brugia malayi	Importin beta-1 subunit	0.0032	0.0064	0.0064
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.052	0.1419
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0026	0.0026
Brugia malayi	TAR-binding protein	0.0126	0.0778	0.0778
Echinococcus granulosus	tar DNA binding protein	0.0126	0.0778	0.2121
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0094	0.5
Echinococcus multilocularis	geminin	0.0506	0.3666	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0094	0.0257
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0778	0.2121
Echinococcus granulosus	lamin dm0	0.0027	0.0026	0.0071
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0094	0.5
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.1339	1	1
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0064	0.0175
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.052	0.1419
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.0778	0.0778
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0064	0.6799
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.0778	0.2121
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.1339	1	1
Echinococcus granulosus	lamin	0.0027	0.0026	0.0071
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0018	0.1929
Plasmodium falciparum	macrophage migration inhibitory factor	0.1339	1	1
Onchocerca volvulus		0.0099	0.0571	0.7502
Onchocerca volvulus		0.0048	0.0188	0.2226
Loa Loa (eye worm)	RNA binding protein	0.0126	0.0778	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0094	0.0094
Onchocerca volvulus		0.0099	0.0571	0.7502
Brugia malayi	beta-lactamase family protein	0.0036	0.0094	0.0094
Echinococcus multilocularis	lamin	0.0027	0.0026	0.0071
Brugia malayi	intermediate filament protein	0.0027	0.0026	0.0026
Loa Loa (eye worm)	thyroglobulin type-1 repeat family protein	0.0099	0.0571	0.0571
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0064	0.0175
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0094	0.0094
Brugia malayi	RNA, U transporter 1	0.0091	0.0512	0.0512
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0094	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Spont activity (functional)	= 49 Counts 10min-1	Evaluated for reduction in spontaneous locomotor activity in mice, at a dose of 0 mg/Kg	ChEMBL.	2158563
Spont activity (functional)	= 54 Counts 10min-1	Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 10 mg/Kg	ChEMBL.	2158563
Tail flick latency (functional)	= 0.5 s	Tail-flick latency was determined at a concentration of 0 mg/Kg.	ChEMBL.	2158563
Tail flick latency (functional)	< 2.6 s	Tail-flick latency was determined at a concentration of 10 mg/Kg.	ChEMBL.	2158563
Temperature (functional)	< -3.8 degrees C	Evaluated for hypothermic activity in mice at a dose of 10 mg/Kg.	ChEMBL.	2158563
Temperature (functional)	= -1.8 degrees C	Evaluated for hypothermic activity in mice at a dose of 0 mg/Kg.	ChEMBL.	2158563

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: 147114

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 45558