TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.657 | Formula: C31H36N6O
H donors: 2 H acceptors: 3 LogP: 5.34 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C1CCN(CC1)Cc1ccccc1)Nc1ccc(cc1)CNc1nc(nc2c1ccc(c2)C)N(C)C
InChi: 1S/C31H36N6O/c1-22-9-14-27-28(19-22)34-31(36(2)3)35-29(27)32-20-23-10-12-26(13-11-23)33-30(38)25-15-17-37(18-16-25)21-24-7-5-4-6-8-24/h4-14,19,25H,15-18,20-21H2,1-3H3,(H,33,38)(H,32,34,35)
InChiKey: CCWKJFUTAIMLPZ-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	transcription factor 7-like 2 (T-cell specific, HMG-box)		No references
Homo sapiens	catenin (cadherin-associated protein), beta 1, 88kDa		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Cirhin homolog	Get druggable targets OG5_130404	All targets in OG5_130404
Schistosoma mansoni	pangolin	Get druggable targets OG5_131559	All targets in OG5_131559
Loa Loa (eye worm)	HMP-2 protein	Get druggable targets OG5_130404	All targets in OG5_130404
Echinococcus multilocularis	protein pangolin J	Get druggable targets OG5_131559	All targets in OG5_131559
Schistosoma mansoni	beta-catenin	Get druggable targets OG5_130404	All targets in OG5_130404
Brugia malayi	Armadillo/beta-catenin-like repeat family protein	Get druggable targets OG5_130404	All targets in OG5_130404
Echinococcus granulosus	hypothetical protein	Get druggable targets OG5_131559	All targets in OG5_131559
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130404	All targets in OG5_130404
Echinococcus granulosus	beta catenin	Get druggable targets OG5_130404	All targets in OG5_130404
Schistosoma japonicum	ko:K04491 transcription factor 7-like 2, putative	Get druggable targets OG5_131559	All targets in OG5_131559
Loa Loa (eye worm)	HMG box family protein	Get druggable targets OG5_131559	All targets in OG5_131559
Brugia malayi	HMG box family protein	Get druggable targets OG5_131559	All targets in OG5_131559
Echinococcus granulosus	pangolin	Get druggable targets OG5_131559	All targets in OG5_131559
Echinococcus multilocularis	beta catenin	Get druggable targets OG5_130404	All targets in OG5_130404
Echinococcus multilocularis	T cell transcription factor 4 long C terminal	Get druggable targets OG5_131559	All targets in OG5_131559
Echinococcus granulosus	T cell transcription factor 4 long C terminal	Get druggable targets OG5_131559	All targets in OG5_131559
Schistosoma japonicum	ko:K02105 catenin (cadherin-associated protein), beta 1, putative	Get druggable targets OG5_130404	All targets in OG5_130404
Schistosoma japonicum	Catenin beta-1, putative	Get druggable targets OG5_130404	All targets in OG5_130404

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	0.0037	0.0272	0.1022
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0272	0.0025
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0592	0.0818
Schistosoma mansoni	hypothetical protein	0.0281	0.3459	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1675	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0272	0.1022
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	0.5
Brugia malayi	Muscleblind-like protein	0.0144	0.1675	1
Mycobacterium ulcerans	lipase LipD	0.0037	0.0272	0.5
Brugia malayi	hypothetical protein	0.0024	0.0112	0.0671
Trichomonas vaginalis	esterase, putative	0.0037	0.0272	0.5
Echinococcus granulosus	hypothetical protein	0.0358	0.4456	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0112	0.5
Brugia malayi	Armadillo/beta-catenin-like repeat family protein	0.0116	0.13	0.7763
Brugia malayi	TAR-binding protein	0.0061	0.0592	0.3537
Toxoplasma gondii	ABC1 family protein	0.0037	0.0272	1
Echinococcus granulosus	beta catenin	0.0116	0.13	0.2501
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0272	1
Loa Loa (eye worm)	HMP-2 protein	0.0116	0.13	0.7602
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0272	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0592	0.1073
Brugia malayi	beta-lactamase family protein	0.0037	0.0272	0.1625
Echinococcus multilocularis	muscleblind protein 1	0.0144	0.1675	0.1463
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0592	0.3537
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0272	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0272	0.5
Schistosoma mansoni	pangolin	0.0077	0.0801	0.1723
Onchocerca volvulus	Cirhin homolog	0.0115	0.129	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0592	0.3071
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0272	0.5
Brugia malayi	beta-lactamase	0.0037	0.0272	0.1625
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0272	1
Echinococcus granulosus	T cell transcription factor 4 long C terminal	0.0077	0.0801	0.1315
Echinococcus multilocularis	protein pangolin J	0.0077	0.0801	0.0567
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0592	0.1073
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0272	0.1022
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0272	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0272	0.1022
Echinococcus granulosus	muscleblind protein	0.0144	0.1675	0.3391
Echinococcus multilocularis	muscleblind protein	0.0144	0.1675	0.1463
Loa Loa (eye worm)	HMG box family protein	0.0077	0.0801	0.4408
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0592	0.1073
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0272	0.5
Leishmania major	hypothetical protein, conserved	0.0037	0.0272	1
Echinococcus multilocularis	beta catenin	0.0116	0.13	0.1079
Brugia malayi	HMG box family protein	0.0077	0.0801	0.4784
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0272	0.0075
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.2842	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0592	0.1073
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0272	0.1022
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0272	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0592	0.3071
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0592	0.1073
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0272	0.1022
Brugia malayi	hypothetical protein	0.0035	0.0248	0.148
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0272	0.1022
Schistosoma mansoni	beta-catenin	0.0116	0.13	0.3277
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0592	0.0353
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0112	0.5
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0272	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0272	0.1625
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0272	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0272	0.0075
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0272	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0592	0.3071
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0272	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0272	0.1625
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1675	1
Echinococcus granulosus	pangolin	0.0077	0.0801	0.1315
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0272	0.1022
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0272	0.0057
Echinococcus multilocularis	T cell transcription factor 4 long C terminal	0.0077	0.0801	0.0567
Brugia malayi	RNA binding protein	0.0061	0.0592	0.3537
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0272	0.5
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0272	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Cp (ADMET)	= 2973 ng/ml	Plasma concentration in mouse at 200 mg/kg, po after 8 hrs	ChEMBL.	19640711
F (ADMET)	= 41 %	Oral bioavailability in mouse at 25 mg/kg	ChEMBL.	19640711
IC50 (binding)	= 738 nM	Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer	PATENT.	No reference
IC50 (binding)	= 754 nM	Inhibition of TCF-4/beta catenin in human Tcf33	PATENT.	No reference
TGI (functional)	= 20 %	Antitumor activity against human HT-29 cells xenografted in nude mouse assessed as tumor growth inhibition at 200 mg/kg, po after 17 days	ChEMBL.	19640711
TGI (functional)	= 20 %	Antitumor activity against human HCT116 cells xenografted in nude mouse assessed as tumor growth inhibition at 200 mg/kg, po after 17 days	ChEMBL.	19640711

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: CHEMBL568568

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 1069498