TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.596 | Formula: C28H34N4O
H donors: 1 H acceptors: 2 LogP: 5.25 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCCNC(=O)c1nccc2c1n(CCCc1ccccc1)c1c2cccc1)CC
InChi: 1S/C28H34N4O/c1-3-31(4-2)20-11-18-30-28(33)26-27-24(17-19-29-26)23-15-8-9-16-25(23)32(27)21-10-14-22-12-6-5-7-13-22/h5-9,12-13,15-17,19H,3-4,10-11,14,18,20-21H2,1-2H3,(H,30,33)
InChiKey: WCAHAYWSXDWDIM-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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.4968	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.014	0.7249	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0042	0.1871	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0351	0.1879
Brugia malayi	exodeoxyribonuclease III family protein	0.0042	0.1871	0.3745
Echinococcus multilocularis	geminin	0.019	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.1768	0.3537
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0122	0.6269	0.8645
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0351	0.1879
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0042	0.1871	0.2581
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0575	0.1128
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.0429	0.0429
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4968	0.4968
Schistosoma mansoni	cpg binding protein	0.0068	0.3297	0.3297
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.4968	0.4968
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0042	0.1871	1
Echinococcus granulosus	CCR4 NOT transcription complex subunit 6	0.0009	0.0017	0.0017
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0042	0.1871	0.2564
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.014	0.7249	1
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0008	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.4968	0.4968
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0429	0.0429
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0009	0.0017	0.0089
Echinococcus multilocularis	traf and tnf receptor associated protein	0.0009	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0019	0.0575	0.0575
Toxoplasma gondii	aldehyde dehydrogenase	0.014	0.7249	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0042	0.1871	0.1871
Schistosoma mansoni	hypothetical protein	0.004	0.1768	0.1768
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0575	0.0575
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Trichomonas vaginalis	ap endonuclease, putative	0.0042	0.1871	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0575	0.1128
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0575	0.0575
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0351	0.1879
Schistosoma mansoni	ap endonuclease	0.0042	0.1871	0.1871
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0575	0.1128
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.014	0.7249	0.7249
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0042	0.1871	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.014	0.7249	1
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0042	0.1871	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0351	0.1879
Mycobacterium ulcerans	aldehyde dehydrogenase	0.014	0.7249	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0009	0.0017	0.0089
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0065	0.3095	0.6218
Echinococcus granulosus	GPCR family 2	0.0019	0.0575	0.0575
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0009	0.0017	0.0089
Echinococcus granulosus	neutral sphingomyelinase	0.0009	0.0017	0.0017
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.002	0.0645	0.0645
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0351	0.1879
Mycobacterium tuberculosis	Probable exported protein	0.0009	0.0017	0.0023
Trichomonas vaginalis	helicase, putative	0.0015	0.0351	0.1879
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.2795	0.5612
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0009	0.0017	0.0089
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0042	0.1871	0.1871
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0575	0.0575
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0042	0.1871	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0042	0.1871	0.2581
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Schistosoma mansoni	neutral sphingomyelinase	0.0009	0.0017	0.0017
Echinococcus multilocularis	inositol polyphosphate 5 phosphatase OCRL 1	0.0009	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0019	0.0575	0.0575
Schistosoma mansoni	cpg binding protein	0.0068	0.3297	0.3297
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.014	0.7249	0.7249
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.4968	1
Echinococcus multilocularis	cpg binding protein	0.0068	0.3297	0.3297
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0575	0.0575
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Schistosoma mansoni	aldehyde dehydrogenase	0.014	0.7249	0.7249
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0042	0.1871	1
Schistosoma mansoni	ap endonuclease	0.0042	0.1871	0.1871
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0137	0.7072	0.7072
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0351	0.1879
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Echinococcus multilocularis	CCR4 NOT transcription complex subunit 6	0.0009	0.0017	0.0017
Onchocerca volvulus		0.0065	0.3095	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0429	0.0429
Schistosoma mansoni	aldehyde dehydrogenase	0.014	0.7249	0.7249
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.2795	0.5612
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4968	0.4968
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2795	0.5612
Trichomonas vaginalis	ap endonuclease, putative	0.0042	0.1871	1
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0009	0.0017	0.0089
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.014	0.7249	1
Schistosoma mansoni	synaptojanin	0.0009	0.0017	0.0017
Schistosoma mansoni	cpg binding protein	0.0065	0.3095	0.3095
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0009	0.0017	0.0017
Schistosoma mansoni	cript-related	0.0009	0.0017	0.0017
Schistosoma mansoni	ocrl type II inositol 5-phosphatase	0.0009	0.0017	0.0017
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0009	0.0017	0.0089
Loa Loa (eye worm)	hypothetical protein	0.004	0.1768	0.3537
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0429	0.0429
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.002	0.0645	0.0645
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.0429	0.0429
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.4968	0.4968
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.1871	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0575	0.0575
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0575	0.1128
Schistosoma mansoni	hypothetical protein	0.019	1	1
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0009	0.0017	0.0089
Echinococcus multilocularis	neutral sphingomyelinase	0.0009	0.0017	0.0017
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0351	0.1879
Toxoplasma gondii	exonuclease III APE	0.0042	0.1871	0.2564
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0351	0.1879
Echinococcus granulosus	cpg binding protein	0.0068	0.3297	0.3297
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0575	0.0575
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0351	0.1879
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.2795	0.5612
Schistosoma mansoni	nocturnin	0.0009	0.0017	0.0017
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0057	0.0057
Echinococcus granulosus	inositol polyphosphate 5 phosphatase OCRL 1	0.0009	0.0017	0.0017
Loa Loa (eye worm)	histone methyltransferase	0.002	0.0645	0.127
Brugia malayi	F/Y-rich N-terminus family protein	0.002	0.0631	0.1241
Schistosoma mansoni	hypothetical protein	0.0019	0.0575	0.0575
Echinococcus granulosus	traf and tnf receptor associated protein	0.0009	0.0017	0.0017
Echinococcus multilocularis	synaptojanin 1	0.0009	0.0017	0.0017
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.4968	0.4968
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0009	0.0017	0.0089
Echinococcus granulosus	synaptojanin 1	0.0009	0.0017	0.0017
Schistosoma mansoni	synaptojanin	0.0009	0.0017	0.0017
Brugia malayi	CXXC zinc finger family protein	0.0065	0.3095	0.6218
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0042	0.1871	1
Echinococcus multilocularis	deoxyribonuclease 1 2	0.0009	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.0009	0.0017	0.0017
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.1871	1
Schistosoma mansoni	carbon catabolite repressor protein	0.0009	0.0017	0.0017
Treponema pallidum	hypothetical protein	0.0009	0.0017	0.0089
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.4968	0.4968
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0042	0.1871	0.3745
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0009	0.0017	0.0017
Schistosoma mansoni	hypothetical protein	0.019	1	1
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0009	0.0017	0.0089

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 14 uM	Cytotoxicity against human KB cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 22.1 uM	Cytotoxicity against human HepG2 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 26.9 uM	Cytotoxicity against human 22Rv1 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 31.4 uM	Cytotoxicity against human MCF7 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 31.4 uM	Cytotoxicity against human 786-0 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 33.8 uM	Cytotoxicity against human A375 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 36.9 uM	Cytotoxicity against human OS-RC2 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 53.4 uM	Cytotoxicity against human HT-29 cells by MTT assay	ChEMBL.	20846759
IC50 (functional)	= 61 uM	Cytotoxicity against human 769-P cells by MTT assay	ChEMBL.	20846759

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20846759

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: CHEMBL1278168

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 1190380