TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.533 | Formula: C25H31N3O2
H donors: 1 H acceptors: 2 LogP: 3.75 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCC1(CCN(CC1)Cc1nccn1c1cccc(c1)C)Cc1ccc(cc1)OC
InChi: 1S/C25H31N3O2/c1-20-4-3-5-22(16-20)28-15-12-26-24(28)18-27-13-10-25(19-29,11-14-27)17-21-6-8-23(30-2)9-7-21/h3-9,12,15-16,29H,10-11,13-14,17-19H2,1-2H3
InChiKey: GQHPZYKPOWXUCW-UHFFFAOYSA-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	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0221	0.0198
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0122	0.1313	0.1293
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0229	0.2643	0.5
Brugia malayi	Bromodomain containing protein	0.0037	0.025	0.0164
Plasmodium vivax	SET domain protein, putative	0.0029	0.0148	1
Schistosoma mansoni	carbonic anhydrase-related	0.0339	0.4025	0.4011
Brugia malayi	PHD-finger family protein	0.0028	0.0139	0.0052
Schistosoma mansoni	carbonic anhydrase-related	0.0339	0.4025	0.4011
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0036	0.0036
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0221	0.0198
Leishmania major	carbonic anhydrase-like protein	0.0818	1	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0339	0.4025	0.3972
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.0942	0.0921
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0139	0.0139
Schistosoma mansoni	hypothetical protein	0.0028	0.0139	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0339	0.4025	0.4025
Loa Loa (eye worm)	carbonic anhydrase 3	0.0818	1	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0122	0.1313	0.1293
Echinococcus granulosus	carbonic anhydrase	0.0339	0.4025	0.4011
Giardia lamblia	PHD finger protein 15	0.0028	0.0139	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0279	0.0279
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.0942	0.0921
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.013	0.1408	1
Echinococcus granulosus	carbonic anhydrase	0.0339	0.4025	0.4011
Brugia malayi	Bromodomain containing protein	0.0031	0.0168	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0251	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0391	0.0391
Echinococcus multilocularis	carbonic anhydrase II	0.0818	1	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0818	1	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.0705	0.0683
Echinococcus granulosus	carbonic anhydrase II	0.0818	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0339	0.4025	0.3972
Echinococcus multilocularis	carbonic anhydrase	0.0339	0.4025	0.4011
Schistosoma mansoni	hypothetical protein	0.0122	0.1313	0.1293
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0818	1	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0059	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0339	0.4025	0.4025
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0059	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0354	0.0354
Trichomonas vaginalis	set domain proteins, putative	0.023	0.2654	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0148	0.0125
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.1435	0.1415
Onchocerca volvulus		0.0029	0.0148	0.0034
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0818	1	1
Toxoplasma gondii	hypothetical protein	0.0339	0.4025	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0236	0.0214
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.2306	0.2306
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0818	1	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0339	0.4025	0.4025
Plasmodium falciparum	carbonic anhydrase	0.0339	0.4025	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0148	0.0125
Echinococcus granulosus	carbonic anhydrase	0.0339	0.4025	0.4011
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0148	0.0125
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0277	0.0255
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0515	0.0515
Echinococcus multilocularis	peregrin	0.0031	0.0168	0.0145
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0339	0.4025	0.3972
Brugia malayi	Bromodomain containing protein	0.0073	0.0694	0.0612
Brugia malayi	jmjC domain containing protein	0.0036	0.0236	0.015
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.0139	0.0116
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0236	0.0214
Brugia malayi	Pre-SET motif family protein	0.0202	0.2306	0.2238
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0134	0.0111
Echinococcus granulosus	microtubule associated protein 2	0.0669	0.8142	0.8137
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.0139	0.0116
Echinococcus multilocularis	carbonic anhydrase	0.0339	0.4025	0.4011
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0236	0.0214
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0339	0.4025	0.3972
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0277	0.0255
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.0509	0.0487
Echinococcus multilocularis	carbonic anhydrase	0.0339	0.4025	0.4011
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0148	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0139	0.0139
Echinococcus multilocularis	microtubule associated protein 2	0.0669	0.8142	0.8137
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0059	0.0036
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0213	0.0191
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0818	1	1
Echinococcus granulosus	peregrin	0.0031	0.0168	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0642	0.0642
Schistosoma mansoni	carbonic anhydrase	0.0229	0.2643	0.2626
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.0139	0.0116
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0045	0.0354	0.0332
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.0509	0.0487
Schistosoma mansoni	microtubule-associated protein tau	0.0669	0.8142	0.8137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0045	0.0354	0.0332
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0132	0.1435	0.1415
Loa Loa (eye worm)	hypothetical protein	0.0339	0.4025	0.4025
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0302	0.0302
Schistosoma mansoni	carbonic anhydrase-related	0.0339	0.4025	0.4011
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.1435	0.1415
Trypanosoma brucei	carbonic anhydrase-like protein	0.0818	1	0.5
Schistosoma mansoni	hypothetical protein	0.002	0.0036	0.0013
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0045	0.0354	0.0332
Mycobacterium ulcerans	carbonic anhydrase	0.0229	0.2643	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0339	0.4025	0.3972
Schistosoma mansoni	carbonic anhydrase	0.0339	0.4025	0.4011
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0236	0.0236
Schistosoma mansoni	hypothetical protein	0.0339	0.4025	0.4011
Entamoeba histolytica	carbonic anhydrase, putative	0.0229	0.2643	0.5
Brugia malayi	jmjC domain containing protein	0.0093	0.0942	0.0862
Echinococcus granulosus	histone lysine methyltransferase setb	0.0045	0.0354	0.0332
Brugia malayi	Pre-SET motif family protein	0.0029	0.0148	0.006
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0818	1	1
Onchocerca volvulus		0.023	0.2654	1
Schistosoma mansoni	bromodomain containing protein	0.0061	0.0552	0.053

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 uM	PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]	ChEMBL.	No reference
EC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]	ChEMBL.	No reference
EC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]	ChEMBL.	No reference
EC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]	ChEMBL.	No reference
IC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]	ChEMBL.	No reference
IC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]	ChEMBL.	No reference
IC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]	ChEMBL.	No reference

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: CHEMBL1720217

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1482161