TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.429 | Formula: C21H25NO2
H donors: 1 H acceptors: 1 LogP: 4.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@]12CCN(C[C@@H]1Oc1c2cccc1O)CCc1ccccc1
InChi: 1S/C21H25NO2/c1-2-21-12-14-22(13-11-16-7-4-3-5-8-16)15-19(21)24-20-17(21)9-6-10-18(20)23/h3-10,19,23H,2,11-15H2,1H3/t19-,21-/m0/s1
InChiKey: MICVDZKNTJYUNK-FPOVZHCZSA-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	opioid receptor, mu 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, kappa 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, delta 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759

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
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0065	0.0577	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0065	0.0577	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0065	0.0577	0.1892
Onchocerca volvulus		0.0036	0.0103	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0103	0.0345
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.1769	0.1769
Echinococcus multilocularis	peregrin	0.0032	0.0032	0.0032
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0103	0.0345
Brugia malayi	Thioredoxin reductase	0.0188	0.2607	0.8735
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	1	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0134	0.186
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0103	0.0345
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0065	0.0577	0.1892
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0428	0.6588	0.8913
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0413	0.1383
Schistosoma mansoni	hypothetical protein	0.0187	0.2594	0.2755
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.0491	0.8179
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0065	0.0577	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0103	0.0345
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0065	0.0577	0.1892
Trichomonas vaginalis	set domain proteins, putative	0.0239	0.3466	1
Schistosoma mansoni	ap endonuclease	0.0038	0.0134	0.0142
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0366	0.1226
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0134	0.0393
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0134	0.0123
Brugia malayi	Pre-SET motif family protein	0.021	0.2985	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0105	0.1244	0.1244
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.1769	0.1769
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0065	0.0577	0.1892
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0599	0.2008
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0134	0.0091
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0065	0.0577	1
Schistosoma mansoni	jumonji domain containing protein	0.0084	0.0885	0.094
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0134	0.0448
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0032	0.0032	0.0034
Plasmodium falciparum	glutathione reductase	0.0188	0.2607	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0188	0.2615	0.2615
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0475	0.7379	1
Toxoplasma gondii	exonuclease III APE	0.0038	0.0134	0.0513
Trypanosoma cruzi	trypanothione reductase, putative	0.0188	0.2607	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0428	0.6588	0.8913
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.3352	0.4465
Echinococcus granulosus	peregrin	0.0032	0.0032	0.0032
Echinococcus granulosus	PHD finger protein rhinoceros	0.0032	0.0032	0.0032
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0065	0.0577	0.0651
Brugia malayi	Bromodomain containing protein	0.0032	0.0032	0.0109
Mycobacterium tuberculosis	Probable dehydrogenase	0.0428	0.6588	0.8913
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0065	0.0577	0.0577
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.0144	0.0484
Plasmodium falciparum	thioredoxin reductase	0.0065	0.0577	0.2114
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.0491	0.0491
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0103	0.0103
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0188	0.2607	0.3442
Plasmodium vivax	glutathione reductase, putative	0.0188	0.2607	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0065	0.0577	0.0577
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0103	0.0345
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0144	0.0153
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0428	0.6588	0.8913
Plasmodium vivax	thioredoxin reductase, putative	0.0188	0.2607	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0032	0.0109
Loa Loa (eye worm)	thioredoxin reductase	0.0188	0.2607	0.8735
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0134	0.0123
Toxoplasma gondii	NADPH-glutathione reductase	0.0065	0.0577	0.2213
Brugia malayi	jmjC domain containing protein	0.0039	0.0144	0.0484
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.0491	0.0491
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0065	0.0577	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0065	0.0577	0.2114
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0103	0.0109
Toxoplasma gondii	PHD-finger domain-containing protein	0.0032	0.0032	0.0125
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1769	0.1879
Schistosoma mansoni	hypothetical protein	0.0032	0.0032	0.0034
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0105	0.1244	0.1244
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0103	0.0103
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0065	0.0577	0.2213
Schistosoma mansoni	ap endonuclease	0.0038	0.0134	0.0142
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0475	0.7379	1
Plasmodium falciparum	thioredoxin reductase	0.0188	0.2607	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0103	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0103	0.0345
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0475	0.7379	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0137	0.1769	0.5927
Brugia malayi	glutathione reductase	0.0188	0.2607	0.8735
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0065	0.0577	0.1892
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0065	0.0577	0.1892
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0048	0.0291	0.0975
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.021	0.2985	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.1769	0.1769
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0065	0.0577	0.1933
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0134	0.0513
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0065	0.0577	0.1892
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0048	0.0291	0.0975
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0065	0.0577	0.2213
Onchocerca volvulus		0.0239	0.3466	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0065	0.0577	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0065	0.0577	0.1892
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.0491	0.8179
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0065	0.0577	0.2114
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.0134	0.0123
Treponema pallidum	NADH oxidase	0.0065	0.0577	1
Onchocerca volvulus		0.0036	0.0103	0.0297
Echinococcus multilocularis	geminin	0.0187	0.2594	0.2594
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.0134	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0134	0.0448
Onchocerca volvulus	Alhambra homolog	0.0032	0.0032	0.0094
Trichomonas vaginalis	mercuric reductase, putative	0.0065	0.0577	0.1409
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1769	0.1879
Onchocerca volvulus		0.0036	0.0103	0.0297
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0032	0.0032	0.0032
Trypanosoma brucei	trypanothione reductase	0.0188	0.2607	1
Trichomonas vaginalis	glutathione reductase, putative	0.0065	0.0577	0.1409
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1769	0.1879
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0103	0.0345
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.0134	0.0123
Brugia malayi	beta-lactamase family protein	0.0036	0.0103	0.0345
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0428	0.6588	0.8913
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0032	0.0125
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.006	0.0491	0.0533
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0134	0.0042
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.1769	0.1769
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.006	0.0491	0.0521
Toxoplasma gondii	thioredoxin reductase	0.0188	0.2607	1
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.0241	0.0241
Brugia malayi	beta-lactamase family protein	0.0036	0.0103	0.0345
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0103	0.0345
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.0241	0.0241
Echinococcus granulosus	geminin	0.0187	0.2594	0.2594
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0065	0.0577	0.0613
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0103	0.0395
Leishmania major	trypanothione reductase	0.0188	0.2607	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0134	0.0091
Brugia malayi	beta-lactamase	0.0036	0.0103	0.0345
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0065	0.0577	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0103	0.0109
Toxoplasma gondii	PHD-finger domain-containing protein	0.0032	0.0032	0.0125
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.0491	0.1644
Mycobacterium tuberculosis	Probable reductase	0.0428	0.6588	0.8913
Loa Loa (eye worm)	glutathione reductase	0.0188	0.2607	0.8735
Trypanosoma cruzi	trypanothione reductase, putative	0.0065	0.0577	0.1892
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0065	0.0577	0.1892
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0134	0.0134
Brugia malayi	PHD-finger family protein	0.0032	0.0032	0.0109
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.0144	0.0144
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.006	0.0491	0.1548
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0144	0.0144
Schistosoma mansoni	hypothetical protein	0.0187	0.2594	0.2755
Toxoplasma gondii	ABC1 family protein	0.0036	0.0103	0.0395
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0065	0.0577	0.2213
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0137	0.1769	0.5927
Echinococcus granulosus	thioredoxin glutathione reductase	0.0188	0.2615	0.2615
Plasmodium falciparum	glutathione reductase	0.0065	0.0577	0.2114
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0428	0.6588	0.8913
Mycobacterium tuberculosis	Probable oxidoreductase	0.0475	0.7379	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0038	0.0134	0.0648
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0144	0.0153
Loa Loa (eye worm)	PHD-finger family protein	0.0032	0.0032	0.0109
Brugia malayi	jmjC domain containing protein	0.0105	0.1244	0.4166
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0134	0.0134

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1630 nM	Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells	ChEMBL.	20005115
Ki (binding)	= 2220 nM	Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells	ChEMBL.	20005115
Ki (binding)	= 7210 nM	Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells	ChEMBL.	20005115

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: CHEMBL599175

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 1092913