TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.518 | Formula: C22H34N2O2
H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC1(C)C(=O)NCC(C)(C)C)Cc1ccc(cc1)C(C)(C)C
InChi: 1S/C22H34N2O2/c1-20(2,3)15-23-19(26)22(7)12-13-24(22)18(25)14-16-8-10-17(11-9-16)21(4,5)6/h8-11H,12-15H2,1-7H3,(H,23,26)
InChiKey: SMQAFFUXAURDPI-UHFFFAOYSA-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
Schistosoma mansoni	carbonic anhydrase-related	0.0405	0.0544	0.0543
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0405	0.0544	0.0544
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.6506	1	1
Toxoplasma gondii	hypothetical protein	0.0405	0.0544	1
Trypanosoma brucei	multidrug resistance protein E	0.0054	0.0001	0.0008
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0173	0.0186	0.2066
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0897	0.1308	0.1307
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0173	0.0186	0.0852
Giardia lamblia	ABC transporter, putative	0.0054	0.0001	0.5
Giardia lamblia	MRP-like ABC transporter	0.0054	0.0001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0447	0.061	0.061
Onchocerca volvulus		0.604	0.9278	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0173	0.0186	0.0184
Leishmania major	ATP-binding cassette protein subfamily C, member 8, putative	0.0054	0.0001	0.0005
Entamoeba histolytica	P-glyco protein 6, putative	0.0173	0.0186	0.0848
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Echinococcus multilocularis	multidrug resistance protein 1	0.0121	0.0104	0.0103
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0054	0.0001	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0173	0.0186	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0186	0.0186
Trichomonas vaginalis	conserved hypothetical protein	0.063	0.0894	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Leishmania major	p-glycoprotein e	0.0054	0.0001	0.0005
Loa Loa (eye worm)	ABC transporter	0.0054	0.0001	0.0001
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0054	0.0001	0.0008
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0054	0.0001	0.0005
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0173	0.0186	0.2066
Schistosoma mansoni	smdr2	0.0173	0.0186	0.0184
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Brugia malayi	P-glycoprotein-like protein	0.0054	0.0001	0.0001
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0171	0.0183	0.0182
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	taga, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0173	0.0186	0.2066
Schistosoma mansoni	carbonic anhydrase	0.1458	0.2177	0.2176
Schistosoma mansoni	hypothetical protein	0.0405	0.0544	0.0543
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0405	0.0544	0.0544
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0054	0.0001	0.0008
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0173	0.0186	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0405	0.0544	0.0544
Loa Loa (eye worm)	IKK protein kinase	0.604	0.9278	0.9278
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0173	0.0186	0.1539
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0173	0.0186	0.2066
Entamoeba histolytica	P-glycoprotein-5	0.0173	0.0186	0.0848
Entamoeba histolytica	P-glycoprotein-2	0.0173	0.0186	0.0848
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0405	0.0544	0.0544
Brugia malayi	ABC transporter	0.0054	0.0001	0.0001
Leishmania major	ATP-binding cassette protein subfamily B, member 3, putative	0.0054	0.0001	0.0005
Echinococcus multilocularis	multidrug resistance protein 1	0.0173	0.0186	0.0184
Brugia malayi	ABC transporter family protein	0.0054	0.0001	0.0001
Loa Loa (eye worm)	ABC transporter	0.0054	0.0001	0.0001
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0897	0.1308	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0183	0.0183
Mycobacterium ulcerans	carbonic anhydrase	0.1458	0.2177	1
Schistosoma mansoni	carbonic anhydrase	0.0405	0.0544	0.0543
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0405	0.0544	0.0544
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0173	0.0186	0.2066
Echinococcus granulosus	multidrug resistance protein 1	0.0173	0.0186	0.0184
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Schistosoma mansoni	carbonic anhydrase-related	0.0405	0.0544	0.0543
Entamoeba histolytica	P-glycoprotein-2	0.0173	0.0186	0.0848
Plasmodium falciparum	carbonic anhydrase	0.0405	0.0544	1
Echinococcus multilocularis	carbonic anhydrase II	0.0897	0.1308	0.1307
Echinococcus granulosus	multidrug resistance protein 1	0.0121	0.0104	0.0103
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.6506	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0173	0.0186	0.0184
Brugia malayi	ABC transporter family protein	0.0054	0.0001	0.0001
Entamoeba histolytica	P-glycoprotein 5, putative	0.0173	0.0186	0.0848
Entamoeba histolytica	P-glycoprotein-2, putative	0.0173	0.0186	0.0848
Echinococcus granulosus	multidrug resistance protein 1	0.0173	0.0186	0.0184
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0121	0.0104	0.1158
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0054	0.0001	0.0005
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0173	0.0186	0.0184
Giardia lamblia	Multidrug resistance-associated protein 1	0.0054	0.0001	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0173	0.0186	0.2066
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0054	0.0001	0.0008
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0173	0.0186	0.0184
Brugia malayi	multidrug resistance related protein 1	0.0054	0.0001	0.0001
Brugia malayi	multidrug resistance protein 3	0.0173	0.0186	0.0186
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0897	0.1308	0.1308
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0173	0.0186	0.0184
Trichomonas vaginalis	ABC transporter, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	abcb9, putative	0.0173	0.0186	0.2066
Echinococcus granulosus	carbonic anhydrase II	0.0897	0.1308	0.1307
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0001	0.0001
Echinococcus granulosus	carbonic anhydrase	0.0405	0.0544	0.0543
Echinococcus granulosus	multidrug resistance protein 1	0.0173	0.0186	0.0184
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.063	0.0894	0.7452
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Trichomonas vaginalis	ABC transporter, putative	0.0173	0.0186	0.2066
Echinococcus multilocularis	carbonic anhydrase	0.0405	0.0544	0.0543
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0054	0.0001	0.0005
Trichomonas vaginalis	conserved hypothetical protein	0.063	0.0894	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0054	0.0001	0.0008
Loa Loa (eye worm)	ABC transporter	0.0054	0.0001	0.0001
Trichomonas vaginalis	ABC transporter, putative	0.0173	0.0186	0.2066
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0054	0.0001	0.0005
Trypanosoma brucei	carbonic anhydrase-like protein	0.0897	0.1308	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Brugia malayi	ABC transporter family protein	0.0054	0.0001	0.0001
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0173	0.0186	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0173	0.0186	0.0184
Leishmania major	ATP-binding cassette protein subfamily B, member 1, putative	0.0054	0.0001	0.0005
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0054	0.0001	0.0008
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0054	0.0001	0.5
Leishmania major	carbonic anhydrase-like protein	0.0897	0.1308	0.6009
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0173	0.0186	0.0184
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0054	0.0001	0.0005
Trypanosoma brucei	p-glycoprotein	0.0054	0.0001	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0405	0.0544	0.0544
Brugia malayi	ABC transporter family protein	0.0173	0.0186	0.0186
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0173	0.0186	0.2066
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0054	0.0001	0.0008
Echinococcus granulosus	carbonic anhydrase	0.0405	0.0544	0.0543
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0173	0.0186	0.3398
Brugia malayi	hypothetical protein	0.0054	0.0001	0.0001
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0897	0.1308	0.1308
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0186	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0001	0.0001
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0405	0.0544	0.0544
Trichomonas vaginalis	abcb9, putative	0.0173	0.0186	0.2066
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0054	0.0001	0.0001
Plasmodium falciparum	multidrug resistance protein 1	0.0173	0.0186	0.3398
Trichomonas vaginalis	abcb9, putative	0.0173	0.0186	0.2066
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1458	0.2177	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0897	0.1308	0.1307
Loa Loa (eye worm)	multidrug resistance protein 3	0.0173	0.0186	0.0186
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0054	0.0001	0.0005
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0405	0.0544	0.0544
Trypanosoma brucei	ABC transporter of the mitochondrion, putative	0.0054	0.0001	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0447	0.061	0.061
Brugia malayi	ABC transporter transmembrane region family protein	0.0054	0.0001	0.0001
Schistosoma mansoni	multidrug resistance protein	0.0173	0.0186	0.0184
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0173	0.0186	0.0184
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0897	0.1308	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0054	0.0001	0.0005
Schistosoma mansoni	carbonic anhydrase-related	0.0405	0.0544	0.0543
Schistosoma mansoni	multidrug resistance protein	0.0173	0.0186	0.0184
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0054	0.0001	0.0001
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0173	0.0186	0.2066
Leishmania major	pentamidine resistance protein 1	0.0054	0.0001	0.0005
Leishmania major	ABC-thiol transporter	0.0054	0.0001	0.0005
Entamoeba histolytica	P-glycoprotein-1	0.0173	0.0186	0.0848
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Echinococcus granulosus	multidrug resistance protein 1	0.0121	0.0104	0.0103
Loa Loa (eye worm)	cytochrome P450 family protein	0.0113	0.0092	0.0092
Trypanosoma brucei	ABC transporter, mitochondrial, putative	0.0054	0.0001	0.0008
Echinococcus multilocularis	ATP binding cassette sub family B	0.0171	0.0183	0.0182
Leishmania major	carbonic anhydrase family protein, putative	0.1458	0.2177	1
Echinococcus multilocularis	carbonic anhydrase	0.0405	0.0544	0.0543
Loa Loa (eye worm)	hypothetical protein	0.6506	1	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0054	0.0001	0.0008
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.6506	1	1
Echinococcus granulosus	carbonic anhydrase	0.0405	0.0544	0.0543
Brugia malayi	Protein kinase domain containing protein	0.604	0.9278	0.9278
Giardia lamblia	Multidrug resistance-associated protein 1	0.0054	0.0001	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0054	0.0001	0.0001
Entamoeba histolytica	carbonic anhydrase, putative	0.1458	0.2177	1
Loa Loa (eye worm)	hypothetical protein	0.0405	0.0544	0.0544
Leishmania major	p-glycoprotein	0.0173	0.0186	0.0852
Mycobacterium ulcerans	carbonic anhydrase	0.063	0.0894	0.4108
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0054	0.0001	0.0005
Echinococcus multilocularis	carbonic anhydrase	0.0405	0.0544	0.0543
Loa Loa (eye worm)	carbonic anhydrase 3	0.0897	0.1308	0.1308
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0173	0.0186	0.0184
Brugia malayi	Cytochrome P450 family protein	0.0113	0.0092	0.0092
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0173	0.0186	0.2066
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0828	0.1199	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0173	0.0186	0.3398
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0001	0.0001
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0054	0.0001	0.0005
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0173	0.0186	0.2066
Schistosoma mansoni	multidrug resistance protein	0.0173	0.0186	0.0184
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0897	0.1308	0.1308
Plasmodium vivax	multidrug resistance protein 1, putative	0.0173	0.0186	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2361887

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 1750206