TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.557 | Formula: C26H32N4O4
H donors: 2 H acceptors: 3 LogP: 2.4 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(n1)c(ccn2)[C@@H](CN1CCC(CC1)NCc1cc(C)c2c(c1)OCCO2)O
InChi: 1S/C26H32N4O4/c1-17-13-18(14-23-26(17)34-12-11-33-23)15-28-19-6-9-30(10-7-19)16-22(31)20-5-8-27-21-3-4-24(32-2)29-25(20)21/h3-5,8,13-14,19,22,28,31H,6-7,9-12,15-16H2,1-2H3/t22-/m1/s1
InChiKey: UZWYHNFGAGBPDD-JOCHJYFZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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)	hypothetical protein	0.0038	0.1329	0.1158
Brugia malayi	beta-lactamase family protein	0.0038	0.1329	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1329	0.1158
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.02	0.0075
Loa Loa (eye worm)	beta-lactamase	0.0038	0.1329	0.1158
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2506	0.7005
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.1067	0.0957
Brugia malayi	Pre-SET motif family protein	0.0219	0.8763	0.8777
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.1017	0.0906
Brugia malayi	TAR-binding protein	0.0067	0.2506	0.2367
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.1091	0.3049
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.3848	0.374
Brugia malayi	hypothetical protein	0.0248	0.9956	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.1329	0.1283
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.02	0.0075
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.1856	0.1701
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2506	0.7005
Onchocerca volvulus		0.0038	0.1329	0.0383
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.1067	0.0957
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.1067	0.0893
Trichomonas vaginalis	esterase, putative	0.0038	0.1329	0.1283
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.1329	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.1329	0.1162
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.1091	0.0981
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1067	0.0889
Onchocerca volvulus		0.0032	0.1091	0.0118
Leishmania major	hypothetical protein, conserved	0.0038	0.1329	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.1329	0.1158
Loa Loa (eye worm)	RNA binding protein	0.0067	0.2506	0.2364
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.3578	1
Mycobacterium ulcerans	beta-lactamase	0.0038	0.1329	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.1091	0.0981
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.1067	0.0957
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0126	0.0354
Trichomonas vaginalis	set domain proteins, putative	0.0249	1	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0984	0.0809
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.2506	0.2364
Echinococcus multilocularis	GPCR, family 2	0.0031	0.1067	0.0957
Onchocerca volvulus		0.0038	0.1329	0.0383
Schistosoma mansoni	hypothetical protein	0.0051	0.1856	0.5187
Schistosoma mansoni	hypothetical protein	0.0031	0.1067	0.2983
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1329	0.1283
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1091	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1329	0.1158
Schistosoma mansoni	cpg binding protein	0.0029	0.0984	0.2752
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.1329	0.5
Echinococcus granulosus	cpg binding protein	0.0031	0.1053	0.0943
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.3578	0.3511
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2506	0.7005
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.2109	1
Schistosoma mansoni	hypothetical protein	0.0031	0.1067	0.2983
Schistosoma mansoni	cpg binding protein	0.0031	0.1053	0.2944
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.2506	0.2367
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.1329	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.1091	0.3049
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.3578	0.3511
Echinococcus granulosus	GPCR family 2	0.0031	0.1067	0.0957
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.3578	0.3462
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1329	0.1283
Schistosoma mansoni	hypothetical protein	0.0031	0.1067	0.2983
Echinococcus multilocularis	cpg binding protein	0.0031	0.1053	0.0943
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.1329	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0984	0.0804
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.1329	0.1224
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.1329	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.1091	0.3049
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.1329	0.1283
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.1091	0.3049
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0242	0.9679	1
Brugia malayi	beta-lactamase	0.0038	0.1329	0.1162
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.3578	0.3465
Echinococcus multilocularis	survival motor neuron protein 1	0.0248	0.9956	1
Onchocerca volvulus		0.0038	0.1329	0.0383
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.2506	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3848	0.374
Schistosoma mansoni	cpg binding protein	0.0031	0.1053	0.2944
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.3578	0.3511
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0219	0.8763	0.8777
Brugia malayi	beta-lactamase family protein	0.0038	0.1329	0.1162
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2506	0.7005
Mycobacterium ulcerans	lipase LipD	0.0038	0.1329	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2561	0.242
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.1329	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.1329	0.3716
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.3848	0.3743
Echinococcus granulosus	survival motor neuron protein 1	0.0248	0.9956	1
Mycobacterium leprae	Probable lipase LipE	0.0038	0.1329	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.1067	0.2983
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.1067	0.0957
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.1329	0.3716
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.1329	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.2382	0.6658
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1329	0.1158
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.3578	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.3578	1
Schistosoma mansoni	survival motor neuron protein	0.0051	0.1856	0.5187
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.1067	0.0889
Schistosoma mansoni	hypothetical protein	0.0068	0.2561	0.7159
Brugia malayi	Pre-SET motif family protein	0.0032	0.1091	0.0918
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.1329	0.1283
Brugia malayi	RNA binding protein	0.0067	0.2506	0.2367
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.1329	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1329	0.1158
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.1091	0.0981
Mycobacterium ulcerans	hypothetical protein	0.0038	0.1329	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1329	0.1158
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.2561	0.2424
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.2506	0.2364
Toxoplasma gondii	ABC1 family protein	0.0038	0.1329	0.2342
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.1067	0.0893
Echinococcus granulosus	tar DNA binding protein	0.0067	0.2506	0.2421
Loa Loa (eye worm)	hypothetical protein	0.0248	0.9956	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.3578	0.3511
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2506	0.7005
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.3848	0.3743
Onchocerca volvulus		0.0051	0.1856	0.0966

Activities

No activities found for this compound.

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: CHEMBL548462

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 1041549