TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.533 | Formula: C25H32N2O3
H donors: 1 H acceptors: 2 LogP: 3.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(C[C@@H]1O)Cc1ccccc1
InChi: 1S/C25H32N2O3/c1-30-22-9-7-20(8-10-22)25(29)21-11-15-27(16-12-21)23-13-14-26(18-24(23)28)17-19-5-3-2-4-6-19/h2-10,21,23-24,28H,11-18H2,1H3/t23-,24-/m0/s1
InChiKey: KUFTUVFIQNYLQT-ZEQRLZLVSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 18 (vesicular acetylcholine transporter), member 3	Starlite/ChEMBL	References
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Abnormal catecholamine distribution protein 1	solute carrier family 18 (vesicular acetylcholine transporter), member 3	532 aa	504 aa	34.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0015	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0179	0.0179
Leishmania major	C-8 sterol isomerase-like protein	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.3798	0.3798
Plasmodium vivax	glutathione reductase, putative	0.0044	0.0835	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0091	0.0091
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0954	0.0954
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0091	0.0153
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0045	0.0848	0.143
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0091	0.0153
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0954	0.0954
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.0835	0.0675
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.1903	0.3207
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0112	0.2394	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0179	0.0301
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0091	0.0153
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0112	0.2394	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0179	0.0301
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0091	0.0091
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.1903	0.1903
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0091	0.0153
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0091	0.0153
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0091	0.0091
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0015	0.0172	0.0289
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0091	0.0153
Brugia malayi	MH2 domain containing protein	0.0116	0.2465	0.2465
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0015	0.0172	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0091	0.0153
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0091	0.0091
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0179	0.0301
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0179	0.0301
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0091	0.0091
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.5932	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0091	0.0153
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0015	0.0172	0.0289
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.3689	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0091	0.0153
Plasmodium falciparum	thioredoxin reductase	0.0044	0.0835	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0091	0.0091
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0091	0.0153
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0101	0.2135	0.8837
Brugia malayi	glutathione reductase	0.0044	0.0835	0.0835
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0091	0.0153
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0179	0.0301
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0011	0.0078	0.0078
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0101	0.2135	0.8837
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0091	0.0091
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.5932	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Echinococcus granulosus	thioredoxin glutathione reductase	0.0045	0.0848	0.143
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0091	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0179	0.0301
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0091	0.0091
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.1903	0.3207
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0091	0.0153
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0091	0.0091
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0015	0.0172	0.0289
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0015	0.0172	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0179	0.0179
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0091	0.0091
Schistosoma mansoni	hypothetical protein	0.0016	0.0179	0.0301
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0091	0.0153
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0091	0.0153
Brugia malayi	nuclear hormone receptor	0.0012	0.0091	0.0091
Echinococcus granulosus	GPCR family 2	0.0016	0.0179	0.0301
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.2465	0.2465
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0091	0.0153
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0179	0.0179
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0091	0.0091
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0091	0.0153
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0091	0.0153
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0091	0.0153
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0091	0.0153
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0091	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0044	0.0835	0.2985
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0595	0.0595
Schistosoma mansoni	coup transcription factor	0.0012	0.0091	0.0153
Brugia malayi	steroid hormone receptor	0.0012	0.0091	0.0091
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0091	0.0153
Echinococcus multilocularis	geminin	0.0164	0.3574	0.6026
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.1903	0.1903
Schistosoma mansoni	hypothetical protein	0.0016	0.0179	0.0301
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.1903	0.3207
Echinococcus granulosus	geminin	0.0164	0.3574	0.6026
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0174	0.3798	0.3798
Brugia malayi	ecdysteroid receptor	0.0012	0.0091	0.0091
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0091	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0091	0.0091
Mycobacterium tuberculosis	Probable oxidoreductase	0.0112	0.2394	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0091	0.0091
Treponema pallidum	NADH oxidase	0.0015	0.0172	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0015	0.0172	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0179	0.0301
Schistosoma mansoni	hypothetical protein	0.0034	0.0595	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	1	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0015	0.0172	0.5
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.5932	0.5932
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0101	0.2135	0.8837
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0015	0.0172	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0091	0.0091
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0091	0.0091
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.1903	0.3207
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0179	0.0179
Mycobacterium tuberculosis	Probable dehydrogenase	0.0101	0.2135	0.8837
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0091	0.0091
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0091	0.0153
Brugia malayi	Thioredoxin reductase	0.0044	0.0835	0.0835
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0091	0.0153
Toxoplasma gondii	thioredoxin reductase	0.0044	0.0835	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0091	0.0091
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.5932	1
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.5932	0.5932
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0101	0.2135	0.8837
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0015	0.0172	0.0172
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0011	0.0078	0.0078
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0091	0.0153
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0091	0.0153
Trypanosoma brucei	trypanothione reductase	0.0044	0.0835	0.0675
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0091	0.0091
Plasmodium falciparum	glutathione reductase	0.0044	0.0835	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0015	0.0172	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0227	0.5023	0.5023
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0091	0.0153
Loa Loa (eye worm)	glutathione reductase	0.0044	0.0835	0.0835
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.1903	0.3207
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.0835	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0091	0.0091
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0091	0.0091
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0091	0.0153
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.5932	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0954	0.0954
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0954	0.0954
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0091	0.0091
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.1903	0.3207
Leishmania major	trypanothione reductase	0.0044	0.0835	0.0675
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0091	0.0091
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.1903	0.3207
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.2465	0.2465
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0112	0.2394	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0091	0.0091
Schistosoma mansoni	hypothetical protein	0.0164	0.3574	0.6026
Schistosoma mansoni	hypothetical protein	0.0164	0.3574	0.6026
Mycobacterium tuberculosis	Probable reductase	0.0101	0.2135	0.8837
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0091	0.0153
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0595	0.0595

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.05 nM	Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting	ChEMBL.	21732626
Ki (binding)	= 44.2 nM	Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs	ChEMBL.	21732626

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: CHEMBL1822392

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 1040493