TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.559 | Formula: C26H34N2O4
H donors: 1 H acceptors: 2 LogP: 3.15 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CN1CC[C@@H]([C@H](C1)N1CCC(CC1)C(=O)c1ccc(cc1)OC)O
InChi: 1S/C26H34N2O4/c1-31-22-7-3-19(4-8-22)17-27-14-13-25(29)24(18-27)28-15-11-21(12-16-28)26(30)20-5-9-23(32-2)10-6-20/h3-10,21,24-25,29H,11-18H2,1-2H3/t24-,25-/m0/s1
InChiKey: SCJZWJPEQZFDSE-DQEYMECFSA-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
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
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
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
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
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283
Brugia malayi	vesicular acetylcholine transporter unc-17	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
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
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like protein	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
Brugia malayi	ERG2 and Sigma1 receptor like 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

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
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0039	0.0262	0.0231
Loa Loa (eye worm)	hypothetical protein	0.005	0.0389	0.0701
Echinococcus granulosus	muscleblind protein	0.0327	0.3712	1
Echinococcus multilocularis	polycomb protein SCMH1	0.005	0.0394	0.0364
Leishmania major	hypothetical protein, conserved	0.0074	0.0677	0.1268
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.299	0.8551
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0113	0.1255
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0677	0.2506
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.5117	1
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0677	0.1194
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0039	0.0262	0.0453
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0677	0.1752
Toxoplasma gondii	Erv1 / Alr family protein	0.0039	0.0262	0.3569
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0677	0.2506
Schistosoma mansoni	hypothetical protein	0.0034	0.0201	0.0487
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0148	0.0336
Onchocerca volvulus		0.0235	0.2606	0.8646
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0677	0.1864
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0677	0.1268
Loa Loa (eye worm)	hypothetical protein	0.01	0.0996	0.1896
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0677	0.1268
Schistosoma mansoni	sex comb on midleg homolog	0.005	0.0394	0.1048
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0039	0.0262	0.0453
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.0677	0.1194
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0677	0.5
Onchocerca volvulus		0.0074	0.0677	0.186
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0677	0.2506
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0202	0.2208	0.2183
Leishmania major	hypothetical protein, conserved	0.0027	0.0113	0.0159
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.0915	0.1737
Giardia lamblia	Kinase, PLK	0.0094	0.0915	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0148	0.0229
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0883	0.2458
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.2264	0.439
Schistosoma mansoni	eyes absent homolog	0.01	0.0996	0.2787
Brugia malayi	mbt repeat family protein	0.005	0.0394	0.0771
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0677	0.1864
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.0915	0.1789
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Loa Loa (eye worm)	hypothetical protein	0.0327	0.3712	0.7237
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0113	0.0159
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.005	0.0394	0.1048
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.5117	1
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.5117	1
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0677	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.0677	0.1194
Brugia malayi	beta-lactamase	0.0074	0.0677	0.1323
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0883	0.0853
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0057	0.0478	0.1288
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0057	0.0478	0.0447
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0677	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.0915	0.1737
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0478	0.0876
Loa Loa (eye worm)	hypothetical protein	0.005	0.0394	0.0713
Brugia malayi	hypothetical protein	0.0027	0.0113	0.0221
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0039	0.0262	0.0453
Onchocerca volvulus		0.0074	0.0677	0.186
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0677	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0113	0.3518
Loa Loa (eye worm)	MBCTL1	0.0057	0.0478	0.0876
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.299	1
Echinococcus granulosus	polycomb protein SCMH1	0.005	0.0394	0.0985
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0057	0.0478	0.0447
Schistosoma mansoni	kinase	0.0048	0.0364	0.0959
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0148	0.0336
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0677	0.1194
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0677	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0148	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0677	0.1268
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0389	0.0701
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0349	0.1232
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0032	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0113	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0677	0.1268
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0677	0.2506
Brugia malayi	beta-lactamase family protein	0.0074	0.0677	0.1323
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.0677	0.1194
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0057	0.0478	0.1211
Toxoplasma gondii	Erv1 / Alr family protein	0.0039	0.0262	0.3569
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.0915	0.2553
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0677	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0039	0.0262	0.0625
Onchocerca volvulus		0.0074	0.0677	0.186
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0677	0.1268
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0148	0.1805
Echinococcus multilocularis	SAM and MBT domain containing protein	0.005	0.0394	0.0364
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0677	0.1194
Echinococcus multilocularis	muscleblind protein	0.0327	0.3712	0.3692
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0201	0.0392
Schistosoma mansoni	hypothetical protein	0.0179	0.1938	0.5508
Brugia malayi	beta-lactamase family protein	0.0074	0.0677	0.1323
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0148	0.0117
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.0915	0.2698
Brugia malayi	Augmenter of liver regeneration	0.0039	0.0262	0.0512
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0883	0.2311
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.0677	0.1194
Echinococcus multilocularis	geminin	0.0179	0.1938	0.1912
Onchocerca volvulus		0.005	0.0394	0.0866
Brugia malayi	hypothetical protein	0.01	0.0996	0.1947
Mycobacterium ulcerans	lipase LipD	0.0074	0.0677	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0113	0.0159
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0389	0.076
Trypanosoma brucei	polo-like protein kinase	0.0094	0.0915	0.1737
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0201	0.0331
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0677	0.1268
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0057	0.0478	0.0933
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0471	0.5434	1
Trichomonas vaginalis	esterase, putative	0.0074	0.0677	0.2506
Echinococcus granulosus	SAM and MBT domain containing protein	0.005	0.0394	0.0985
Brugia malayi	Pre-SET motif family protein	0.003	0.0148	0.029
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0113	0.3518
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0677	0.1268
Loa Loa (eye worm)	hypothetical protein	0.0445	0.5117	1
Schistosoma mansoni	hypothetical protein	0.0179	0.1938	0.5508
Toxoplasma gondii	ABC1 family protein	0.0074	0.0677	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0677	0.2506
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.0677	0.1268
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0883	0.1725
Schistosoma mansoni	hypothetical protein	0.0309	0.3492	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.0915	0.1737
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.299	0.5843
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0677	0.1268
Loa Loa (eye worm)	mbt repeat family protein	0.005	0.0394	0.0713
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0135	0.0281
Echinococcus granulosus	histone acetyltransferase MYST2	0.0057	0.0478	0.1211
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0039	0.0262	0.3569
Loa Loa (eye worm)	hepatopoietin HPO2	0.0039	0.0262	0.0453
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0032	0.5
Brugia malayi	Pre-SET motif family protein	0.0206	0.2264	0.4425
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.299	0.5817
Schistosoma mansoni	sex comb on midleg homolog	0.005	0.0394	0.1048
Loa Loa (eye worm)	hypothetical protein	0.01	0.0996	0.1896
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.0677	0.1194
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0113	0.0159
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0677	0.5
Leishmania major	hypothetical protein, conserved	0.0039	0.0262	0.0453
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0883	0.0853
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0032	0.5
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.299	0.8038
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.299	0.2968
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.0349	0.1232
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0202	0.2208	0.5912
Loa Loa (eye worm)	hypothetical protein	0.0227	0.2515	0.4882
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0883	0.2458
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0113	0.1255
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0039	0.0262	0.0453
Trichomonas vaginalis	set domain proteins, putative	0.0235	0.2606	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0677	0.1323
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0039	0.0262	1
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.0677	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0327	0.3712	0.7237
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0677	0.1268
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.0915	0.24
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Brugia malayi	mbt repeat family protein	0.005	0.0394	0.0771
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.0915	0.3432
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.0677	0.1194
Brugia malayi	Muscleblind-like protein	0.0327	0.3712	0.7254
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0883	0.2458
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.0915	0.1737
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.0915	0.0886
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0883	0.1673
Plasmodium vivax	SET domain protein, putative	0.003	0.0148	0.1805
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0389	0.076
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.005	0.0394	0.0866
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0148	0.0117
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0148	0.0336
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0883	0.2311
Echinococcus multilocularis	muscleblind protein 1	0.0327	0.3712	0.3692
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0148	0.0316
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0677	0.1268
Echinococcus granulosus	geminin	0.0179	0.1938	0.5178
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.5117	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0677	0.0647
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.0915	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 297 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)	= 1080 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: CHEMBL1822406

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 1036823