TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.97 | Formula: C24H32ClNO
H donors: 1 H acceptors: 1 LogP: 6.8 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)[C@@]12CCC[C@H](C1)N(C[C@H]2C)CCCc1ccccc1.Cl
InChi: 1S/C24H31NO.ClH/c1-19-18-25(15-7-10-20-8-3-2-4-9-20)22-12-6-14-24(19,17-22)21-11-5-13-23(26)16-21;/h2-5,8-9,11,13,16,19,22,26H,6-7,10,12,14-15,17-18H2,1H3;1H/t19-,22-,24+;/m1./s1
InChiKey: OQLWTYUBRVBKAG-JJXQBOQPSA-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, kappa 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, mu 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
Onchocerca volvulus	Tyrosine kinase homolog	0.0034	0.0101	0.0427
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0241	0.3515	1
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0182	0.2552	1
Entamoeba histolytica	serine/threonine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	receptor protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Schistosoma mansoni	hypothetical protein	0.0171	0.237	0.9258
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	cysteine surface protein, putative	0.0034	0.0101	0.5
Schistosoma mansoni	dihydrofolate reductase	0.0182	0.2552	1
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine- protein kinase 2, putative	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Giardia lamblia	Protein 21.1	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	ankyrin repeat protein	0.0034	0.0101	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0034	0.0101	0.5
Giardia lamblia	Kinase, NEK	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0034	0.0101	0.0427
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Brugia malayi	hypothetical protein	0.0081	0.0884	0.3197
Brugia malayi	MH2 domain containing protein	0.0118	0.149	0.5669
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0241	0.3515	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	protein kinase with ankyrin repeats, putative	0.0034	0.0101	0.5
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0241	0.3515	1
Echinococcus multilocularis	thymidylate synthase	0.0171	0.2364	0.2287
Echinococcus multilocularis	dihydrofolate reductase	0.0182	0.2552	0.2476
Onchocerca volvulus		0.0034	0.0101	0.0427
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	receptor protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Chlamydia trachomatis	dihydrofolate reductase	0.0182	0.2552	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Echinococcus granulosus	thymidylate synthase	0.0171	0.2364	0.2287
Brugia malayi	thymidylate synthase	0.0171	0.2364	0.9235
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	tyrosin kinase, putative	0.0034	0.0101	0.5
Mycobacterium tuberculosis	Hypothetical protein	0.0081	0.0884	0.3152
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0182	0.2552	1
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Mycobacterium ulcerans	thymidylate synthase	0.0171	0.2364	0.9229
Entamoeba histolytica	tyrosin kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Echinococcus granulosus	dihydrofolate reductase	0.0182	0.2552	0.2476
Entamoeba histolytica	ankyrin repeat protein	0.0034	0.0101	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.149	0.5669
Giardia lamblia	Kinase	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0171	0.2364	0.9229
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0081	0.0884	0.2295
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0158	0.2148	0.8343
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Onchocerca volvulus		0.0171	0.2364	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	1	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.0884	1
Echinococcus multilocularis	geminin	0.0171	0.237	0.2292
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Brugia malayi	dihydrofolate reductase family protein	0.0182	0.2552	1
Entamoeba histolytica	serine/threonine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Giardia lamblia	Kinase, NEK	0.0034	0.0101	0.5
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0241	0.3515	1
Onchocerca volvulus		0.0034	0.0101	0.0427
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0171	0.2364	0.9229
Echinococcus granulosus	geminin	0.0171	0.237	0.2292
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Loa Loa (eye worm)	dihydrofolate reductase	0.0182	0.2552	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0171	0.2364	0.9235
Onchocerca volvulus	Tyrosine kinase receptor Cad96Ca homolog	0.0034	0.0101	0.0427
Entamoeba histolytica	serine/threonine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.0158	0.2148	0.8343
Entamoeba histolytica	tyrosin kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Schistosoma mansoni	hypothetical protein	0.0171	0.237	0.9258
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Brugia malayi	Dihydrofolate reductase	0.0182	0.2552	1
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0158	0.2148	1
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.149	0.5669
Loa Loa (eye worm)	thymidylate synthase	0.0171	0.2364	0.9235
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0241	0.3515	1
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	protein kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Onchocerca volvulus		0.0034	0.0101	0.0427
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0241	0.3515	1
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0034	0.0101	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0034	0.0101	0.5
Onchocerca volvulus		0.0035	0.0117	0.0495
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0182	0.2552	1
Entamoeba histolytica	hypothetical protein	0.0034	0.0101	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Intrinsic activity (functional)	> 5 uM	Intrinsic agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	24144404
Intrinsic activity (functional)	> 5 uM	Intrinsic agonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	24144404
Intrinsic activity (functional)	> 5 uM	Intrinsic activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	24144404
Ke (functional)	= 1.9 nM	Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	24144404
Ke (functional)	= 12.9 nM	Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	24144404
Ke (functional)	= 32.7 nM	Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay	ChEMBL.	24144404
Ki (binding)	= 1.61 nM	Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells	ChEMBL.	24144404
Ki (binding)	= 7.79 nM	Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells	ChEMBL.	24144404
Ki (binding)	= 160.5 nM	Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells	ChEMBL.	24144404

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: CHEMBL3086466

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 1844305