TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 618.721 | Formula: C37H38N4O5
H donors: 1 H acceptors: 2 LogP: 5.26 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(cc1OC)C[C@@H]1N([C@H]2CNC(=O)c2cccc3c2cccc3)[C@@H](C#N)[C@H]2N([C@@H]1c1cc(OC)c(cc1C2)OC)C
InChi: 1S/C37H38N4O5/c1-40-28-13-23-16-33(44-3)35(46-5)18-27(23)36(40)29-14-22-15-32(43-2)34(45-4)17-26(22)31(41(29)30(28)19-38)20-39-37(42)25-12-8-10-21-9-6-7-11-24(21)25/h6-12,15-18,28-31,36H,13-14,20H2,1-5H3,(H,39,42)/t28-,29-,30-,31-,36+/m0/s1
InChiKey: RRYGLMWWSNBAEJ-KGSCVCOFSA-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
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Brugia malayi	hypothetical protein	0.009	0.472	0.472
Mycobacterium ulcerans	glutaminase	0.0173	0.9864	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0163	0.9239	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0149	0.8402	1
Echinococcus multilocularis	integrin alpha 3	0.007	0.3496	0.3496
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.1577	0.1707
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0056	0.2634	0.2634
Schistosoma mansoni	alpha-glucosidase	0.0159	0.8986	0.911
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0039	0.1577	0.1598
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Plasmodium vivax	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Schistosoma mansoni	hypothetical protein	0.002	0.0374	0.038
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0023	0.0563	0.0626
Echinococcus multilocularis	integrin alpha ps	0.0041	0.1695	0.1695
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3439	0.3439
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0039	0.1577	0.1707
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH1	0.0163	0.9239	1
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Brugia malayi	TAR-binding protein	0.0044	0.187	0.187
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0107	0.5763	0.5842
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0039	0.1577	0.1598
Echinococcus multilocularis	integrin alpha ps	0.002	0.0374	0.0374
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.005	0.2281	0.2469
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.009	0.472	0.472
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.1577	0.1707
Wolbachia endosymbiont of Brugia malayi	glyceraldehyde-3-phosphate dehydrogenase, GapA	0.0163	0.9239	1
Leishmania major	glycosyl hydrolase-like protein	0.0023	0.0563	0.0609
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0107	0.5763	0.5763
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0039	0.1577	0.1577
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Schistosoma mansoni	alpha glucosidase	0.0039	0.1577	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0107	0.5763	0.5763
Leishmania major	glyceraldehyde-3-phosphate dehydrogenase-like protein	0.0106	0.5757	0.6232
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0163	0.9239	0.9239
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0107	0.5763	0.5763
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0106	0.5757	0.6232
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0023	0.0563	0.057
Echinococcus granulosus	neutral alpha glucosidase AB	0.0039	0.1577	0.1577
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Leishmania major	cathepsin L-like protease	0.0052	0.2365	0.256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0107	0.5763	0.5763
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Schistosoma mansoni	hypothetical protein	0.0137	0.7676	0.7782
Echinococcus granulosus	tar DNA binding protein	0.0044	0.187	0.187
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trypanosoma cruzi	major cysteine proteinase, putative	0.0041	0.1679	0.1817
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0069	0.3439	0.3439
Loa Loa (eye worm)	glutaminase 2	0.0173	0.9864	0.9864
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0039	0.1577	0.1707
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0175	1	1
Schistosoma mansoni	glutaminase	0.0173	0.9864	1
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Brugia malayi	RNA recognition motif domain containing protein	0.0044	0.187	0.187
Brugia malayi	glutaminase DH11.1	0.0173	0.9864	0.9864
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Schistosoma mansoni	integrin alpha-ps	0.0041	0.1695	0.1719
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Onchocerca volvulus	Huntingtin homolog	0.009	0.472	0.5252
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0023	0.0563	0.0563
Echinococcus granulosus	lysosomal alpha glucosidase	0.0175	1	1
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Echinococcus multilocularis	integrin alpha ps	0.0041	0.1695	0.1695
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.005	0.2281	0.2469
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0039	0.1577	0.1707
Schistosoma mansoni	hypothetical protein	0.0137	0.7676	0.7782
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.2365	0.256
Brugia malayi	glyceraldehyde 3-phosphate dehydrogenase	0.005	0.2281	0.2281
Plasmodium falciparum	glyceraldehyde-3-phosphate dehydrogenase	0.0163	0.9239	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0112	0.6116	0.6116
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0107	0.5763	0.5763
Loa Loa (eye worm)	integrin alpha pat-2	0.0141	0.7882	0.7882
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0039	0.1577	0.1598
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0163	0.9239	1
Chlamydia trachomatis	glyceraldehyde-3-phosphate dehydrogenase	0.0163	0.9239	1
Treponema pallidum	glyceraldehyde 3-phosphate dehydrogenase (gap)	0.0163	0.9239	1
Mycobacterium leprae	Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH)	0.0056	0.264	0.2827
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.2365	0.256
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0067	0.3289	0.7485
Loa Loa (eye worm)	RNA binding protein	0.0044	0.187	0.187
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0039	0.1577	0.1598
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0023	0.0563	0.0609
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0023	0.0563	0.057
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0107	0.5763	0.5842
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0039	0.1577	0.1577
Echinococcus multilocularis	tar DNA binding protein	0.0044	0.187	0.187
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Leishmania major	cathepsin L-like protease	0.0052	0.2365	0.256
Loa Loa (eye worm)	hypothetical protein	0.005	0.228	0.228
Echinococcus granulosus	integrin alpha ps	0.002	0.0374	0.0374
Onchocerca volvulus	Huntingtin homolog	0.009	0.472	0.5252
Trichomonas vaginalis	glutaminase, putative	0.0173	0.9864	1
Mycobacterium tuberculosis	Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH)	0.0056	0.264	0.582
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0023	0.0563	0.057
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0023	0.0563	0.0609
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, cytosolic	0.0163	0.9239	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0175	1	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0163	0.9239	1
Echinococcus granulosus	geminin	0.0137	0.7676	0.7676
Trypanosoma brucei	glucosidase, putative	0.0039	0.1577	0.1169
Onchocerca volvulus		0.0159	0.8986	1
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0039	0.1577	0.1577
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Giardia lamblia	Glyceraldehyde 3-phosphate dehydrogenase	0.0163	0.9239	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.2365	0.256
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.005	0.2281	0.2469
Leishmania major	alpha glucosidase II subunit, putative	0.0039	0.1577	0.1707
Echinococcus multilocularis	geminin	0.0137	0.7676	0.7676
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0149	0.8402	0.846
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0112	0.6116	0.6116
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0082	0.4271	0.4109
Leishmania major	cathepsin L-like protease	0.0052	0.2365	0.256
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0023	0.0563	0.0609
Brugia malayi	RNA binding protein	0.0044	0.187	0.187
Echinococcus granulosus	integrin alpha ps	0.0041	0.1695	0.1695
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.005	0.2281	0.2469
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.005	0.2281	0.2469
Mycobacterium ulcerans	glyceraldehyde 3-phosphate dehydrogenase Gap	0.0163	0.9239	0.9342
Trypanosoma brucei	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0106	0.5757	0.5987
Schistosoma mansoni	integrin alpha	0.0091	0.4817	0.4884
Trypanosoma cruzi	cruzipain precursor, putative	0.0052	0.2365	0.256
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0082	0.4271	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0175	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH2	0.0163	0.9239	1
Schistosoma mansoni	alpha-glucosidase	0.0159	0.8986	0.911
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trichomonas vaginalis	conserved hypothetical protein	0.0149	0.8402	0.8518
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0044	0.187	0.187
Brugia malayi	Integrin alpha pat-2 precursor	0.0091	0.4817	0.4817
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0106	0.5757	0.6232
Loa Loa (eye worm)	hypothetical protein	0.009	0.472	0.472
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0149	0.8402	0.9056
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0047	0.2087	0.2259
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Schistosoma mansoni	integrin alpha-ps	0.0021	0.0479	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0563	0.0563
Loa Loa (eye worm)	hypothetical protein	0.002	0.0374	0.0374
Echinococcus granulosus	integrin alpha 3	0.007	0.3496	0.3496
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Loa Loa (eye worm)	glutaminase	0.0173	0.9864	0.9864
Loa Loa (eye worm)	hypothetical protein	0.0072	0.3601	0.3601
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0082	0.4271	0.4857
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0056	0.2634	0.2671
Loa Loa (eye worm)	TAR-binding protein	0.0044	0.187	0.187

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.72 uM	Cytotoxicity against HCT8 colon carcinoma cell	ChEMBL.	16338237
IC50 (functional)	= 1.86 uM	Cytotoxicity against BGC823 gastric carcinoma cell	ChEMBL.	16338237
IC50 (functional)	= 2.08 uM	Cytotoxicity against Bel7402 liver carcinoma cell	ChEMBL.	16338237

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16338237

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: CHEMBL2304219

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 1698548