TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.467 | Formula: C29H30Cl2N2O
H donors: 1 H acceptors: 1 LogP: 6.89 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)NC[C@@]1(C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl)c1ccccc1
InChi: 1S/C29H30Cl2N2O/c1-20(34)32-19-29(21-9-3-2-4-10-21)17-22-15-16-23(18-29)33(22)28(24-11-5-7-13-26(24)30)25-12-6-8-14-27(25)31/h2-14,22-23,28H,15-19H2,1H3,(H,32,34)/t22-,23+,29+
InChiKey: XCYVMPGKVNMSEA-HVUMLAPRSA-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	opiate receptor-like 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	opiate receptor-like 1	370 aa	349 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.231	0.3857	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0224	0.0303	0.0787
Brugia malayi	excitatory GABA receptor EXP-1A	0.0085	0.0067	0.0067
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0085	0.0067	0.0067
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0085	0.0067	0.2214
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0085	0.0067	0.0174
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0085	0.0067	0.0067
Brugia malayi	MH2 domain containing protein	0.0121	0.0127	0.0127
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0085	0.0067	0.0067
Brugia malayi	Zinc finger, C2H2 type family protein	0.231	0.3857	0.3857
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0085	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Schistosoma mansoni	dihydroorotate dehydrogenase	0.5915	1	1
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.5915	1	0.5
Onchocerca volvulus		0.0085	0.0067	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.5915	1	0.5
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Echinococcus multilocularis	glycine receptor subunit beta	0.0085	0.0067	0.0174
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0085	0.0067	0.2214
Brugia malayi	Cation transporter family protein	0.0085	0.0067	0.0067
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.231	0.3857	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.231	0.3857	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.5915	1	1
Onchocerca volvulus		0.0224	0.0303	1
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0085	0.0067	0.2214
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.5915	1	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.231	0.3857	0.5
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0085	0.0067	0.0174
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0085	0.0067	0.2214
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0085	0.0067	0.0067
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0085	0.0067	0.0174
Echinococcus granulosus	glycine receptor subunit beta	0.0085	0.0067	0.0174
Loa Loa (eye worm)	ACC-1 protein	0.0085	0.0067	0.2214
Onchocerca volvulus	Putative nachr subunit	0.0224	0.0303	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.5915	1	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.5915	1	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0085	0.0067	0.0174
Brugia malayi	Cation transporter family protein	0.0224	0.0303	0.0303
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0085	0.0067	0.0067
Echinococcus granulosus	glycine receptor subunit beta	0.0085	0.0067	0.0174
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.231	0.3857	0.5
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.231	0.3857	1
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.5915	1	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0085	0.0067	0.0067
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0085	0.0067	0.0067
Onchocerca volvulus		0.0085	0.0067	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0085	0.0067	0.2214
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0085	0.0067	0.0174
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0224	0.0303	1
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.0127	0.4182
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Leishmania major	dihydroorotate dehydrogenase	0.5915	1	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0224	0.0303	0.0303
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0224	0.0303	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.231	0.3857	0.5
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.5915	1	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0224	0.0303	0.0303
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.231	0.3857	0.5
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0085	0.0067	0.0067
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.231	0.3857	1
Echinococcus multilocularis	nAChR subunit	0.0085	0.0067	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0085	0.0067	0.0174
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0224	0.0303	0.0787
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0085	0.0067	0.0174
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.5915	1	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0085	0.0067	0.2214
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0085	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Echinococcus granulosus	nAChR subunit	0.0085	0.0067	0.0174
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0085	0.0067	0.0174
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0085	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0303	1
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0236	0.7786
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.5915	1	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.5915	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0085	0.0067	0.0067
Echinococcus multilocularis	glycine receptor subunit beta	0.0085	0.0067	0.0174
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0085	0.0067	0.0174
Onchocerca volvulus		0.0224	0.0303	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0085	0.0067	0.0067
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0085	0.0067	0.0174
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0085	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0303	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0224	0.0303	0.0787
Brugia malayi	Cation transporter family protein	0.0085	0.0067	0.0067
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0085	0.0067	0.0067
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0085	0.0067	0.0067
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0085	0.0067	0.0174
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0085	0.0067	0.0067
Plasmodium falciparum	dihydroorotate dehydrogenase	0.5915	1	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0224	0.0303	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.231	0.3857	0.5
Onchocerca volvulus		0.0085	0.0067	0.2214
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0085	0.0067	0.0174
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Onchocerca volvulus		0.0224	0.0303	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.0127	0.4182
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0224	0.0303	0.0303
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0085	0.0067	0.0067
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0085	0.0067	0.0174
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0085	0.0067	0.0174
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0224	0.0303	0.0787
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0303	1
Loa Loa (eye worm)	LGC-31 protein	0.0085	0.0067	0.2214
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0085	0.0067	0.0174
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0085	0.0067	0.0067
Schistosoma mansoni	nAChR subunit	0.0085	0.0067	0.0067
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.231	0.3857	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0067	0.2214

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 269 nM	Agonist activity at human cloned ORL1 receptor assessed as stimulation of GTPgammaS binding	ChEMBL.	19332374
Ki (binding)	= 20 nM	Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells	ChEMBL.	19332374
Ratio (binding)	= 0.94	Activity at PXR in human hepatocytes assessed as induction of CYP3A4 activity at 1 uM relative rifampicin	ChEMBL.	19332374

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: CHEMBL3084527

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 1816653