TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.434 | Formula: C23H22N2O
H donors: 1 H acceptors: 1 LogP: 5.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(c1ccccc1OCc1ccccc1)Nc1c(C)cccc1C
InChi: 1S/C23H22N2O/c1-17-9-8-10-18(2)23(17)25-21(15-24)20-13-6-7-14-22(20)26-16-19-11-4-3-5-12-19/h3-14,21,25H,16H2,1-2H3
InChiKey: ZGPGXNPBRDMQRQ-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

No curated genes were found associated with this compound

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
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0288	0.0805
Brugia malayi	Bromodomain containing protein	0.0006	0.0026	0.0049
Loa Loa (eye worm)	transcription factor SMAD2	0.0136	0.2847	0.818
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0288	0.574
Brugia malayi	Transient-receptor-potential like protein	0.0041	0.079	0.225
Schistosoma mansoni	Smad4	0.0009	0.0099	0.0099
Schistosoma mansoni	hypothetical protein	0.0039	0.074	0.074
Brugia malayi	Smad1	0.0009	0.0099	0.0259
Echinococcus granulosus	cytochrome P450 2K1	0.0007	0.0059	0.0033
Echinococcus granulosus	Smad4	0.0009	0.0099	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0039	0.074	0.2106
Loa Loa (eye worm)	cytochrome P450 family protein	0.0007	0.0059	0.0144
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0288	0.0262
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0048	0.0951	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0026	0.0049
Echinococcus granulosus	short transient receptor potential channel 6	0.0073	0.1484	0.1461
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0099	0.0073
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0458	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0288	0.574
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0288	0.0805
Mycobacterium leprae	Conserved hypothetical protein	0.0007	0.0059	0.5
Schistosoma mansoni	transient receptor potential channel	0.0073	0.1484	0.1484
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0099	0.0073
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0288	0.0263
Brugia malayi	MH2 domain containing protein	0.0009	0.0099	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1129	0.3229
Onchocerca volvulus		0.0033	0.0608	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.079	0.225
Loa Loa (eye worm)	MH2 domain-containing protein	0.0136	0.2847	0.818
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0288	0.1803
Schistosoma mansoni	cytochrome P450	0.0007	0.0059	0.0059
Echinococcus granulosus	GPCR family 2	0.0018	0.0288	0.0262
Loa Loa (eye worm)	Smad1	0.0009	0.0099	0.0259
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.1129	0.3229
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0048	0.0951	0.7018
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1404	0.402
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0074	0.0074
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0288	0.0263
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0048	0.0951	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0288	0.0262
Plasmodium falciparum	histone acetyltransferase GCN5	0.0044	0.0863	1
Brugia malayi	MH2 domain containing protein	0.0136	0.2847	0.818
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0288	0.0263
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0288	0.0263
Brugia malayi	acetyltransferase, GNAT family protein	0.0165	0.3478	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.071	0.202
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0288	0.0262
Echinococcus multilocularis	cpg binding protein	0.0034	0.0648	0.0623
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0458	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0288	0.0805
Giardia lamblia	Histone acetyltransferase GCN5	0.0044	0.0863	0.5
Schistosoma mansoni	transient receptor potential channel 4	0.011	0.2295	0.2295
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0115	0.0304
Brugia malayi	Cytochrome P450 family protein	0.0007	0.0059	0.0144
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0458	0.1295
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0608	0.1725
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0118	0.0312
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.133	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0092
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.1129	0.3229
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0074	0.0048
Brugia malayi	MH2 domain containing protein	0.0009	0.0099	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0288	0.0803
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0288	0.0288
Brugia malayi	cytochrome P450	0.0007	0.0059	0.0144
Echinococcus granulosus	TRP transient receptor potential channel	0.0041	0.079	0.0765
Echinococcus granulosus	cpg binding protein	0.0034	0.0648	0.0623
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0288	0.0803
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0099	0.0259
Echinococcus multilocularis	transient receptor potential ion channel A	0.0107	0.2215	0.2195
Schistosoma mansoni	bromodomain containing protein	0.0006	0.0026	0.0026
Schistosoma mansoni	zinc finger protein	0.0006	0.0026	0.0026
Schistosoma mansoni	smad	0.0009	0.0099	0.0099
Schistosoma mansoni	cpg binding protein	0.0033	0.0608	0.0608
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0099	0.0099
Loa Loa (eye worm)	acetyltransferase	0.0165	0.3478	1
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.0458	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0018	0.0288	0.574
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0074	0.0048
Echinococcus multilocularis		0.0007	0.0059	0.0033
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0165	0.3478	0.3461
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.0288	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0099	0.0259
Echinococcus multilocularis	Smad4	0.0009	0.0099	0.0073
Schistosoma mansoni	transient receptor potential channel	0.0073	0.1484	0.1484
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0074	0.0048
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0458	0.1295
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0026	0.0049
Mycobacterium leprae	putative cytochrome p450	0.0007	0.0059	0.5
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0458	0.1295
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0041	0.079	0.0765
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0288	0.1803
Echinococcus granulosus	transient receptor potential ion channel A	0.0107	0.2215	0.2195
Loa Loa (eye worm)	hypothetical protein	0.011	0.2295	0.6591
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.1129	0.3229
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0048	0.0951	0.7018
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.074	0.2106
Brugia malayi	MH1 domain containing protein	0.0009	0.0099	0.0259
Echinococcus multilocularis	transient receptor potential gamma protein	0.011	0.2295	0.2275
Leishmania major	cytochrome p450-like protein	0.0026	0.0458	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0092
Schistosoma mansoni	hypothetical protein	0.0007	0.0059	0.0059
Echinococcus multilocularis	short transient receptor potential channel 6	0.0073	0.1484	0.1461
Schistosoma mansoni	bromodomain containing protein	0.0006	0.0026	0.0026
Brugia malayi	MH1 domain containing protein	0.0009	0.0099	0.0259
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0018	0.0288	0.3023
Brugia malayi	PHD-finger family protein	0.0006	0.0026	0.0049
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.1403	0.1403
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0165	0.3478	0.3478
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.0458	0.1295
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0288	0.0803
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0099	0.0073
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0288	0.0803
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0099	0.0073
Echinococcus multilocularis	smad	0.0009	0.0099	0.0073
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0288	0.0263
Loa Loa (eye worm)	cytochrome P450	0.0007	0.0059	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0297	0.083
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.0458	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0073	0.1484	0.1461
Echinococcus granulosus	short transient receptor potential channel 6	0.0073	0.1484	0.1461
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0288	0.0262
Schistosoma mansoni	transient receptor potential channel	0.011	0.2295	0.2295
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0074	0.0048
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0288	0.0262
Schistosoma mansoni	cpg binding protein	0.0034	0.0648	0.0648
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0288	0.574
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0099	0.0099
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0288	0.0263
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0048	0.0951	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0099	0.0099
Schistosoma mansoni	cpg binding protein	0.0034	0.0648	0.0648
Echinococcus granulosus	smad	0.0009	0.0099	0.0073
Echinococcus granulosus	transient receptor potential gamma protein	0.011	0.2295	0.2275
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0608	0.1725
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0099	0.0099
Echinococcus granulosus	histone acetyltransferase KAT2B	0.016	0.3377	0.336
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0048	0.0951	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0.0288	0.574
Brugia malayi	Cytochrome P450 family protein	0.0007	0.0059	0.0144
Schistosoma mansoni	hypothetical protein	0.0018	0.0288	0.0288
Entamoeba histolytica	acetyltransferase, GNAT family	0.0044	0.0863	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0458	0.1295

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 31.5 uM	Inhibition of SMS2 (unknown origin) expressed in H5 insect cells using C6-NBD-Cer as substrate after 1 hr	ChEMBL.	24374347

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: CHEMBL3116245

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 1832760