TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.319 | Formula: C19H25IN2O
H donors: 0 H acceptors: 1 LogP: 3.37 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Ic1ccc(cc1)[C@@H]1C[C@@H]2CCC(C1C(=O)N1CCCC1)N2C
InChi: 1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16-,17?,18?/m1/s1
InChiKey: HPQILAIJSLHQQC-MRLCAUJQSA-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
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.005	0.2616
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.004	0.017	0.0053
Trichomonas vaginalis	inositol monophosphatase, putative	0.004	0.017	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0019	0.002	0.0014
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.3204
Schistosoma mansoni	carbonic anhydrase-related	0.0228	0.1548	0.1531
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.005	0.2616
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0163	0.0967
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0099	0.0607	0.0587
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0099	0.0607	0.0587
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.017	0.0017
Echinococcus granulosus	inositol monophosphatase 1	0.004	0.017	0.015
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0123	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06
Leishmania major	hypothetical protein, conserved	0.0039	0.0163	0.0262
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0163	0.0143
Schistosoma mansoni	inositol monophosphatase	0.004	0.017	0.015
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.014	0.0831
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.06
Loa Loa (eye worm)	hypothetical protein	0.0584	0.4156	0.4152
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0163	0.9553
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06
Brugia malayi	hypothetical protein	0.0099	0.0607	0.0587
Mycobacterium ulcerans	hypothetical protein	0.0023	0.005	0.2616
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0019	0.002	0.0014
Brugia malayi	Inositol-1	0.004	0.017	0.015
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.017	0.0279
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0163	0.0967
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0228	0.1548	0.1531
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.004	0.017	1
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0163	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0236	0.0229
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Echinococcus granulosus	carbonic anhydrase	0.0228	0.1548	0.1531
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0163	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.005	0.0043
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0099	0.0607	0.0587
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.005	0.2616
Plasmodium vivax	hypothetical protein, conserved	0.0099	0.0607	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.06
Schistosoma mansoni	inositol monophosphatase	0.004	0.017	0.015
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0228	0.1548	0.1531
Brugia malayi	beta-lactamase family protein	0.0039	0.0163	0.0143
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0163	0.0143
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.004	0.017	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Echinococcus granulosus	serotonin transporter	0.0584	0.4156	0.4144
Schistosoma mansoni	sodium/chloride dependent transporter	0.0099	0.0607	0.0587
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.017	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0163	0.0156
Echinococcus multilocularis	serotonin transporter	0.0584	0.4156	0.4144
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0613	0.4371	0.4367
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0163	0.0156
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.1382	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.005	0.0295
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0163	0.0156
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0163	0.2599
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0163	0.0967
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0613	0.4371	1
Onchocerca volvulus		0.0039	0.0163	0.0143
Plasmodium vivax	amine transporter, putative	0.0099	0.0607	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0613	0.4371	0.4359
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.004	0.017	0.5
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0163	0.0967
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1548	0.1542
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0236	0.0216
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.017	0.0017
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0099	0.0607	0.0587
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0584	0.4156	0.4144
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0099	0.0607	0.0587
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0163	0.0156
Brugia malayi	beta-lactamase family protein	0.0039	0.0163	0.0143
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0228	0.1548	0.1531
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0163	0.0967
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0099	0.0607	0.0587
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0228	0.1548	0.1531
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.014	0.7966
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0228	0.1548	0.1542
Loa Loa (eye worm)	serotonin transporter b	0.0584	0.4156	0.4152
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0099	0.0607	0.0587
Loa Loa (eye worm)	inositol-1	0.004	0.017	0.0163
Onchocerca volvulus		0.0584	0.4156	0.4144
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.005	0.2616
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.005	0.0029
Onchocerca volvulus		0.0023	0.005	0.0029
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.3204
Onchocerca volvulus		0.0099	0.0607	0.0587
Echinococcus granulosus	vesicular acetylcholine transporter	0.1382	1	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.1382	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.005	0.0043
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0613	0.4371	0.4359
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0236	0.0229
Echinococcus multilocularis	carbonic anhydrase	0.0228	0.1548	0.1531
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0228	0.1548	0.1531
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Brugia malayi	beta-lactamase	0.0039	0.0163	0.0143
Loa Loa (eye worm)	norepinephrine transporter	0.0584	0.4156	0.4152
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0163	0.0967
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.0587
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0019	0.002	0.0014
Echinococcus granulosus	carbonic anhydrase II	0.0613	0.4371	0.4359
Schistosoma mansoni	sodium/chloride dependent transporter	0.0584	0.4156	0.4144
Treponema pallidum	sodium- and chloride- dependent transporter	0.0584	0.4156	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0163	0.0967
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0099	0.0607	0.0587
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.005	0.2616
Schistosoma mansoni	sodium/chloride dependent transporter	0.0099	0.0607	0.0587
Onchocerca volvulus		0.0039	0.0163	0.0143
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0236	0.0216
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0613	0.4371	0.4359
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0019	0.002	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1548	0.1542
Schistosoma mansoni	carbonic anhydrase	0.0228	0.1548	0.1531
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.005	0.2616
Plasmodium falciparum	carbonic anhydrase	0.0228	0.1548	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0163	0.0967
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0099	0.0607	0.0587
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0228	0.1548	0.1542
Loa Loa (eye worm)	hypothetical protein	0.0584	0.4156	0.4152
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0163	0.9553
Onchocerca volvulus		0.0039	0.0163	0.0143
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0019	0.002	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0163	0.0156
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0163	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0163	0.0156
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0019	0.002	0.0014
Toxoplasma gondii	hypothetical protein	0.0099	0.0607	0.3204
Echinococcus granulosus	sodium and chloride dependent glycine	0.0099	0.0607	0.0587
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0613	0.4371	0.4359
Echinococcus multilocularis	carbonic anhydrase	0.0228	0.1548	0.1531
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0163	0.0156
Toxoplasma gondii	hypothetical protein	0.0228	0.1548	1
Echinococcus granulosus	carbonic anhydrase	0.0228	0.1548	0.1531
Plasmodium falciparum	amino acid transporter, putative	0.0099	0.0607	0.3891
Echinococcus multilocularis	carbonic anhydrase	0.0228	0.1548	0.1531
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0019	0.002	0.0014
Leishmania major	carbonic anhydrase-like protein	0.0613	0.4371	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0613	0.4371	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0584	0.4156	0.4144
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0099	0.0607	0.0587
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0163	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0023	0.005	0.0043
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0163	0.0156
Echinococcus multilocularis	inositol monophosphatase 1	0.004	0.017	0.015
Onchocerca volvulus		0.0099	0.0607	0.0587
Echinococcus granulosus	carbonic anhydrase	0.0228	0.1548	0.1531
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.1682	1
Toxoplasma gondii	hypothetical protein	0.0099	0.0607	0.3204
Mycobacterium ulcerans	lipase LipD	0.0039	0.0163	0.9553
Schistosoma mansoni	carbonic anhydrase-related	0.0228	0.1548	0.1531
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0163	0.9553
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.005	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.017	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0123	0.0103
Echinococcus multilocularis	vesicular acetylcholine transporter	0.1382	1	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0099	0.0607	1
Schistosoma mansoni	vesicular acetylcholine transporter	0.1382	1	1
Loa Loa (eye worm)	hypothetical protein	0.0584	0.4156	0.4152
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.005	0.2616
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.3204
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0123	0.0117
Plasmodium falciparum	transporter, putative	0.0099	0.0607	0.3891
Loa Loa (eye worm)	carbonic anhydrase 3	0.0613	0.4371	0.4367
Trypanosoma brucei	carbonic anhydrase-like protein	0.0613	0.4371	1
Schistosoma mansoni	carbonic anhydrase-related	0.0228	0.1548	0.1531
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0163	0.9553
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0163	0.0143
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0163	0.0967
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.005	0.0029
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0584	0.4156	0.4152
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.004	0.017	1
Onchocerca volvulus		0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Echinococcus granulosus	sodium and chloride dependent glycine	0.0099	0.0607	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.005	0.0029
Loa Loa (eye worm)	steroid hormone receptor	0.0019	0.002	0.0014
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0007	0.0041
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0163	0.0967
Echinococcus multilocularis	carbonic anhydrase II	0.0613	0.4371	0.4359
Schistosoma mansoni	hypothetical protein	0.0228	0.1548	0.1531
Loa Loa (eye worm)	hypothetical protein	0.0019	0.002	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0607	0.06

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.37 nM	Inhibition of [3H]-WIN- 35,428 binding at dopamine transporter was determined	ChEMBL.	12723940
IC50 (binding)	= 990 nM	Inhibition of [3H]-nisoxatine binding at norepinephrine transporter	ChEMBL.	12723940
IC50 (binding)	= 1730 nM	Inhibition of [3H]-paroxetine binding at serotonin transporter was determined	ChEMBL.	12723940
Ki (binding)	= 157 nM	Inhibition of [3H]-paroxetine binding at serotonin transporter was determined	ChEMBL.	12723940
Ki (binding)	= 596 nM	Affinity for norepinephrine transporter determined by [3H]-nisoxatine displacement.	ChEMBL.	12723940

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: 177867

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 72965