TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.568 | Formula: C24H36N4O3
H donors: 0 H acceptors: 2 LogP: 2.73 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(o1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1
InChi: 1S/C24H36N4O3/c29-23(27-15-7-19(8-16-27)25-11-1-2-12-25)21-5-6-22(31-21)24(30)28-17-9-20(10-18-28)26-13-3-4-14-26/h5-6,19-20H,1-4,7-18H2
InChiKey: CWHSXVLZCSVPNR-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	l(3)mbt-like 1 (Drosophila)	Starlite/ChEMBL	References
Homo sapiens	l(3)mbt-like 3 (Drosophila)	Starlite/ChEMBL	References
Homo sapiens	mbt domain containing 1	Starlite/ChEMBL	References
Homo sapiens	l(3)mbt-like 4 (Drosophila)	Starlite/ChEMBL	References
Homo sapiens	tumor protein p53 binding protein 1	Starlite/ChEMBL	References
Homo sapiens	PHD finger protein 23	Starlite/ChEMBL	References
Homo sapiens	chromobox homolog 7	Starlite/ChEMBL	References
Homo sapiens	Scm-like with four mbt domains 1	Starlite/ChEMBL	References
Homo sapiens	lysine (K)-specific demethylase 5A	Starlite/ChEMBL	References
Homo sapiens	ubiquitin-like with PHD and ring finger domains 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	jumonji/arid domain-containing protein	Get druggable targets OG5_127370	All targets in OG5_127370
Echinococcus multilocularis	lysine specific demethylase 5A	Get druggable targets OG5_127370	All targets in OG5_127370
Brugia malayi	jmjC domain containing protein	Get druggable targets OG5_127370	All targets in OG5_127370
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131594	All targets in OG5_131594
Echinococcus granulosus	lysine specific demethylase 5A	Get druggable targets OG5_127370	All targets in OG5_127370
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	Get druggable targets OG5_127370	All targets in OG5_127370
Schistosoma japonicum	Lethal(3)malignant brain tumor-like 3 protein, putative	Get druggable targets OG5_130415	All targets in OG5_130415
Schistosoma japonicum	Scm-like with four MBT domains protein 1, putative	Get druggable targets OG5_133554	All targets in OG5_133554
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127370	All targets in OG5_127370
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130415	All targets in OG5_130415
Echinococcus multilocularis	endonuclease exonuclease phosphatase	Get druggable targets OG5_130415	All targets in OG5_130415
Onchocerca volvulus	Polycomb protein Sfmbt homolog	Get druggable targets OG5_131594	All targets in OG5_131594
Schistosoma japonicum	Lethal(3)malignant brain tumor-like 4 protein, putative	Get druggable targets OG5_130415	All targets in OG5_130415
Echinococcus granulosus	endonuclease exonuclease phosphatase	Get druggable targets OG5_130415	All targets in OG5_130415
Candida albicans	similar to S. cerevisiae YJR119C	Get druggable targets OG5_127370	All targets in OG5_127370
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127370	All targets in OG5_127370
Candida albicans	similar to S. cerevisiae YJR119C	Get druggable targets OG5_127370	All targets in OG5_127370
Schistosoma japonicum	IPR011011,Zinc finger, FYVE/PHD-type,domain-containing	Get druggable targets OG5_127370	All targets in OG5_127370
Babesia bovis	jmjC transcription factor, putative	Get druggable targets OG5_127370	All targets in OG5_127370
Toxoplasma gondii	hypothetical protein	Get druggable targets OG5_127370	All targets in OG5_127370
Echinococcus granulosus	SAM and MBT domain containing protein	Get druggable targets OG5_133554	All targets in OG5_133554
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	Get druggable targets OG5_133554	All targets in OG5_133554
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	Get druggable targets OG5_127370	All targets in OG5_127370
Echinococcus multilocularis	SAM and MBT domain containing protein	Get druggable targets OG5_133554	All targets in OG5_133554
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	Get druggable targets OG5_127370	All targets in OG5_127370
Schistosoma mansoni	jumonji/arid domain-containing protein	Get druggable targets OG5_127370	All targets in OG5_127370
Schistosoma japonicum	Histone demethylase rbr-2, putative	Get druggable targets OG5_127370	All targets in OG5_127370
Brugia malayi	mbt repeat family protein	Get druggable targets OG5_131594	All targets in OG5_131594
Neospora caninum	hypothetical protein	Get druggable targets OG5_127370	All targets in OG5_127370

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	C2-HC type zinc finger protein C.e-MyT1	0.0115	0.049	0.1466
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0938	0.5799	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0022	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0115	0.049	0.0469
Schistosoma mansoni	phd finger protein	0.0049	0.0065	0.0054
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1563	0.9827	0.9827
Schistosoma mansoni	sex comb on midleg homolog	0.0318	0.1802	0.1793
Giardia lamblia	Hypothetical protein	0.0938	0.5799	0.5
Echinococcus multilocularis	tumor suppressor p53 binding protein 1	0.0392	0.2277	0.2269
Brugia malayi	mbt repeat family protein	0.0547	0.328	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0624	0.3775	0.3768
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0461	0.2721	0.2714
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0111	0.0469	0.0458
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0229	0.0218
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.159	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0022	0.5
Loa Loa (eye worm)	hypothetical protein	0.0547	0.328	0.3265
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0678	0.4124	0.4111
Loa Loa (eye worm)	MBCTL1	0.0115	0.049	0.0469
Echinococcus multilocularis	polycomb protein SCMH1	0.0318	0.1802	0.1793
Trichomonas vaginalis	esterase, putative	0.0042	0.0022	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.159	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0022	0.5
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0624	0.3775	0.3768
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0678	0.4124	0.4111
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0229	0.0218
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.159	1	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0022	0.0035
Loa Loa (eye worm)	hypothetical protein	0.159	1	1
Toxoplasma gondii	ABC1 family protein	0.0042	0.0022	0.2479
Brugia malayi	beta-lactamase	0.0042	0.0022	0.0035
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.159	1	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0115	0.049	0.048
Giardia lamblia	Hypothetical protein	0.0938	0.5799	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.1563	0.9827	0.9827
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0022	0.5
Brugia malayi	mbt repeat family protein	0.0331	0.1885	0.5734
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0022	0.0011
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.027	0.1488	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0093	0.0349	0.0338
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0022	0.5
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0115	0.049	0.048
Schistosoma mansoni	sex comb on midleg homolog	0.0318	0.1802	0.1793
Echinococcus granulosus	chromobox protein 2	0.0236	0.1272	0.1262
Loa Loa (eye worm)	hypothetical protein	0.0911	0.5626	0.5617
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0022	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0318	0.1802	0.1793
Brugia malayi	jmjC domain containing protein	0.0164	0.0808	0.2438
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0022	0.0011
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.159	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0022	0.5
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0547	0.328	0.3265
Loa Loa (eye worm)	RNA binding protein	0.0074	0.0229	0.0207
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0022	0.0035
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0678	0.4124	0.4111
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.1563	0.9827	0.9827
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0115	0.049	0.048
Brugia malayi	beta-lactamase family protein	0.0042	0.0022	0.0035
Schistosoma mansoni	chromobox protein	0.0236	0.1272	0.1262
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0115	0.049	0.048
Brugia malayi	RNA binding protein	0.0074	0.0229	0.0667
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0137	0.0631	0.0621
Schistosoma mansoni	hypothetical protein	0.0392	0.2277	0.2269
Echinococcus granulosus	lysine specific demethylase 5A	0.0111	0.0469	0.0458
Echinococcus granulosus	histone acetyltransferase myst3	0.0049	0.0065	0.0054
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0461	0.2721	0.2714
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.1027	0.6372	0.6368
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0111	0.0469	0.0458
Toxoplasma gondii	PLU-1 family protein	0.0053	0.0089	1
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0938	0.5799	1
Onchocerca volvulus		0.159	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.0229	0.0207
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0229	0.0218
Schistosoma mansoni	6-phosphofructokinase	0.159	1	1
Echinococcus multilocularis	histone acetyltransferase myst3	0.0049	0.0065	0.0054
Loa Loa (eye worm)	mbt repeat family protein	0.0331	0.1885	0.1867
Echinococcus granulosus	tar DNA binding protein	0.0074	0.0229	0.0218
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.0229	0.0207
Echinococcus granulosus	SAM and MBT domain containing protein	0.0461	0.2721	0.2714
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0022	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0678	0.4124	0.4111
Echinococcus granulosus	tumor suppressor p53 binding protein 1	0.0392	0.2277	0.2269
Onchocerca volvulus		0.0361	0.208	0.2062
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0022	0.0011
Loa Loa (eye worm)	hypothetical protein	0.1563	0.9827	0.9827
Brugia malayi	TAR-binding protein	0.0074	0.0229	0.0667
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.0229	0.0667
Loa Loa (eye worm)	jmjC domain-containing protein	0.0164	0.0808	0.0787
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0115	0.049	0.048
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0229	0.0218
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.1563	0.9827	0.9827
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0137	0.0631	0.0621
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.0229	0.0218
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.0229	0.0218
Echinococcus multilocularis	chromobox protein 2	0.0236	0.1272	0.1262
Mycobacterium ulcerans	hypothetical protein	0.0938	0.5799	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.31 uM	Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins by LNCE-TR-FRET assay	ChEMBL.	24040942
IC50 (binding)	= 0.53 uM	Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	= 2.3 uM	Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of L3MBTL4 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of 53BP1 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of CBX7 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of MBTD1 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942
IC50 (binding)	> 10 uM	Inhibition of SFMBT1 (unknown origin) after 30 mins by AlphaScreen assay	ChEMBL.	24040942

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: CHEMBL2426362

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 1789455