TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.363 | Formula: C23H26INO2
H donors: 0 H acceptors: 1 LogP: 5.13 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H]1C2CC[C@H](N2Cc2ccccc2C)CC1c1ccc(cc1)I
InChi: 1S/C23H26INO2/c1-15-5-3-4-6-17(15)14-25-19-11-12-21(25)22(23(26)27-2)20(13-19)16-7-9-18(24)10-8-16/h3-10,19-22H,11-14H2,1-2H3/t19?,20?,21?,22-/m0/s1
InChiKey: OZEKSHNBMDIPKA-YTZNMQJJSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 multilocularis	protein patched	0.0041	0.0166	0.0166
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Schistosoma mansoni	calcium-activated potassium channel	0.0089	0.1485	0.1485
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0068	0.0908	0.0908
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.1651	0.1651
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.2768	0.2768
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0401	1	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0068	0.0908	0.0908
Echinococcus granulosus	calcium activated potassium channel	0.0096	0.1668	0.1668
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.2008
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.1584	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0788	0.0743
Plasmodium falciparum	transporter, putative	0.0068	0.0908	1
Echinococcus multilocularis	calcium activated potassium channel variant	0.0089	0.1485	0.1485
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.1651	0.1651
Echinococcus granulosus	sodium and chloride dependent glycine	0.0068	0.0908	0.0908
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0401	1	1
Echinococcus multilocularis	potassium large conductance calcium activated	0.0096	0.1668	0.1668
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0166	0.5
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0194	0.4329	0.4301
Loa Loa (eye worm)	hypothetical protein	0.0401	1	1
Loa Loa (eye worm)	hypothetical protein	0.0194	0.4329	0.4301
Loa Loa (eye worm)	hypothetical protein	0.005	0.0417	0.037
Schistosoma mansoni	hypothetical protein	0.0039	0.0126	0.0126
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.133	0.8342
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0049	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.0062	0.0062
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0068	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0401	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Echinococcus multilocularis	serotonin transporter	0.0401	1	1
Loa Loa (eye worm)	norepinephrine transporter	0.0401	1	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0068	0.0908	0.5
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.133	0.8342
Brugia malayi	glutathione reductase	0.0037	0.0049	0.0049
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0068	0.0908	0.0908
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0068	0.0908	0.0908
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0166	0.0166
Plasmodium falciparum	amino acid transporter, putative	0.0068	0.0908	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.1651	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.133	0.8342
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0068	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0401	1	1
Loa Loa (eye worm)	MaxiK calcium-activated potassium channel	0.0064	0.0788	0.0743
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.2768	0.2768
Brugia malayi	Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog	0.0064	0.0788	0.0788
Toxoplasma gondii	hypothetical protein	0.0194	0.4329	1
Mycobacterium tuberculosis	Probable reductase	0.0084	0.133	0.8342
Echinococcus granulosus	sodium and chloride dependent glycine	0.0068	0.0908	0.0908
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.2997	0.2997
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.2008
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0166	0.0117
Treponema pallidum	sodium- and chloride- dependent transporter	0.0401	1	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0096	0.1668	0.1668
Toxoplasma gondii	hypothetical protein	0.0068	0.0908	0.2008
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.133	0.8342
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.1584	1
Echinococcus multilocularis	muscleblind protein	0.0145	0.2997	0.2997
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.0908
Toxoplasma gondii	hypothetical protein	0.0068	0.0908	0.2008
Echinococcus granulosus	expressed conserved protein	0.009	0.1493	0.1493
Echinococcus multilocularis	calcium activated potassium channel	0.0096	0.1668	0.1668
Brugia malayi	Muscleblind-like protein	0.0145	0.2997	0.2997
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0145	0.2997	0.2962
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.0863
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.1584	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0166	0.0117
Loa Loa (eye worm)	serotonin transporter b	0.0401	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.1584	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0068	0.0908	0.0908
Leishmania major	trypanothione reductase	0.0037	0.0049	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.2997	0.2962
Echinococcus granulosus	calcium activated potassium channel variant	0.0089	0.1485	0.1485
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0166	0.0166
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.133	0.8342
Schistosoma mansoni	sodium/chloride dependent transporter	0.0401	1	1
Echinococcus granulosus	muscleblind protein	0.0145	0.2997	0.2997
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Schistosoma mansoni	hypothetical protein	0.0039	0.0126	0.0126
Echinococcus multilocularis	expressed conserved protein	0.009	0.1493	0.1493
Brugia malayi	hypothetical protein	0.0068	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0068	0.0908	0.0908
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0194	0.4329	0.4301
Brugia malayi	Thioredoxin reductase	0.0037	0.0049	0.0049
Onchocerca volvulus		0.0401	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.0908
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0166	0.0166
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.1651	0.1651
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0068	0.0908	0.0908
Trypanosoma brucei	trypanothione reductase	0.0037	0.0049	0.5
Echinococcus granulosus	serotonin transporter	0.0401	1	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0068	0.0908	0.0908
Plasmodium vivax	hypothetical protein, conserved	0.0068	0.0908	1
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0324	0.0324
Plasmodium vivax	amine transporter, putative	0.0068	0.0908	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1691	0.1691
Loa Loa (eye worm)	hypothetical protein	0.0194	0.4329	0.4301
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.0908
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.0062	0.0062
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0068	0.0908	0.0908
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1651	0.161
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Schistosoma mansoni	patched 1	0.0041	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0908	0.0863
Schistosoma mansoni	sodium/chloride dependent transporter	0.0068	0.0908	0.0908
Schistosoma mansoni	sodium/chloride dependent transporter	0.0068	0.0908	0.0908
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0068	0.0908	0.2008
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0089	0.1485	0.1443
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0068	0.0908	0.0908
Schistosoma mansoni	hypothetical protein	0.0039	0.0126	0.0126
Echinococcus granulosus	potassium large conductance calcium activated	0.0096	0.1668	0.1668
Schistosoma mansoni	hypothetical protein	0.0039	0.0126	0.0126
Brugia malayi	CHE-14 protein	0.0041	0.0166	0.0166

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 93 nM	Displacement of [3H]-GBR-12,935 from dopamine transporter (DAT) in rat brain membranes	ChEMBL.	9135033
Ki (binding)	= 225 nM	Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes	ChEMBL.	9135033
Ki (binding)	> 1000 nM	Displacement of [3H]-nisoxatine from norepinephrine transporter (NET) in rat brain membranes	ChEMBL.	9135033
Selectivity (binding)	= 2.4	Selectivity index for serotonin and dopamine transporters	ChEMBL.	9135033
Selectivity (binding)	> 10.6	Selectivity index for norepinephrine and dopamine transporters	ChEMBL.	9135033

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: 139387

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 38045