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	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0047	0.2087	0.2259
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0039	0.1577	0.1707
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0023	0.0563	0.057
Leishmania major	cathepsin L-like protease	0.0052	0.2365	0.256
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0563	0.0563
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Brugia malayi	glutaminase DH11.1	0.0173	0.9864	0.9864
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0149	0.8402	0.9056
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0175	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.1577	0.1707
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.1577	0.1707
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Loa Loa (eye worm)	hypothetical protein	0.0072	0.3601	0.3601
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0107	0.5763	0.5763
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0082	0.4271	0.4109
Echinococcus granulosus	geminin	0.0137	0.7676	0.7676
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0163	0.9239	0.9239
Echinococcus multilocularis	integrin alpha ps	0.0041	0.1695	0.1695
Schistosoma mansoni	alpha glucosidase	0.0039	0.1577	0.1598
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Echinococcus multilocularis	integrin alpha 3	0.007	0.3496	0.3496
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Echinococcus granulosus	neutral alpha glucosidase AB	0.0039	0.1577	0.1577
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0056	0.2634	0.2671
Chlamydia trachomatis	glyceraldehyde-3-phosphate dehydrogenase	0.0163	0.9239	1
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0082	0.4271	0.4857
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0039	0.1577	0.1577
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Echinococcus granulosus	integrin alpha ps	0.002	0.0374	0.0374
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0175	1	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0039	0.1577	0.1707
Brugia malayi	RNA recognition motif domain containing protein	0.0044	0.187	0.187
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0039	0.1577	0.1598
Trichomonas vaginalis	glutaminase, putative	0.0173	0.9864	1
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0107	0.5763	0.5763
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0107	0.5763	0.5763
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0039	0.1577	0.1707
Plasmodium vivax	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0163	0.9239	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Onchocerca volvulus		0.0159	0.8986	1
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)	RNA recognition domain-containing protein domain-containing protein	0.0044	0.187	0.187
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0091	0.4817	0.4817
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0067	0.3289	0.7485
Mycobacterium ulcerans	glyceraldehyde 3-phosphate dehydrogenase Gap	0.0163	0.9239	0.9342
Loa Loa (eye worm)	hypothetical protein	0.009	0.472	0.472
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0112	0.6116	0.6116
Onchocerca volvulus	Huntingtin homolog	0.009	0.472	0.5252
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
Trypanosoma brucei	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0106	0.5757	0.5987
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	tar DNA binding protein	0.0044	0.187	0.187
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Schistosoma mansoni	alpha-glucosidase	0.0159	0.8986	0.911
Mycobacterium tuberculosis	Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH)	0.0056	0.264	0.582
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0107	0.5763	0.5842
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0106	0.5757	0.6232
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Trypanosoma cruzi	cruzipain precursor, putative	0.0052	0.2365	0.256
Brugia malayi	hypothetical protein	0.009	0.472	0.472
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0023	0.0563	0.0609
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH1	0.0163	0.9239	1
Schistosoma mansoni	integrin alpha-ps	0.0041	0.1695	0.1719
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.005	0.2281	0.2469
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, cytosolic	0.0163	0.9239	1
Loa Loa (eye worm)	glutaminase	0.0173	0.9864	0.9864
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0023	0.0563	0.0609
Trichomonas vaginalis	conserved hypothetical protein	0.0149	0.8402	0.8518
Leishmania major	glycosyl hydrolase-like protein	0.0023	0.0563	0.0609
Schistosoma mansoni	integrin alpha-ps	0.0021	0.0479	0.0486
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.2365	0.256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Schistosoma mansoni	integrin alpha	0.0091	0.4817	0.4884
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0023	0.0563	0.057
Echinococcus multilocularis	integrin alpha ps	0.0041	0.1695	0.1695
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0479	0.0479
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Echinococcus multilocularis	integrin alpha ps	0.002	0.0374	0.0374
Echinococcus multilocularis	tar DNA binding protein	0.0044	0.187	0.187
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Mycobacterium ulcerans	glutaminase	0.0173	0.9864	1
Leishmania major	glyceraldehyde-3-phosphate dehydrogenase-like protein	0.0106	0.5757	0.6232
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.2365	0.256
Brugia malayi	glyceraldehyde 3-phosphate dehydrogenase	0.005	0.2281	0.2281
Mycobacterium leprae	Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH)	0.0056	0.264	0.2827
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0023	0.0563	0.0626
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0069	0.3439	0.3439
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0163	0.9239	1
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0106	0.5757	0.6232
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0023	0.0563	0.0609
Loa Loa (eye worm)	RNA binding protein	0.0044	0.187	0.187
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0023	0.0563	0.057
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0163	0.9239	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Plasmodium falciparum	glyceraldehyde-3-phosphate dehydrogenase	0.0163	0.9239	1
Entamoeba histolytica	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
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Loa Loa (eye worm)	glutaminase 2	0.0173	0.9864	0.9864
Loa Loa (eye worm)	hypothetical protein	0.005	0.228	0.228
Leishmania major	alpha glucosidase II subunit, putative	0.0039	0.1577	0.1707
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0112	0.6116	0.6116
Schistosoma mansoni	hypothetical protein	0.002	0.0374	0.038
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.005	0.2281	0.2469
Treponema pallidum	glyceraldehyde 3-phosphate dehydrogenase (gap)	0.0163	0.9239	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0107	0.5763	0.5763
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0039	0.1577	0.1598
Schistosoma mansoni	hypothetical protein	0.0137	0.7676	0.7782
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0163	0.9239	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.472	0.472
Onchocerca volvulus	Huntingtin homolog	0.009	0.472	0.5252
Giardia lamblia	Glyceraldehyde 3-phosphate dehydrogenase	0.0163	0.9239	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0039	0.1577	0.1598
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.005	0.2281	0.2469
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0163	0.9239	0.9366
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0163	0.9239	0.9366
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0149	0.8402	1
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0056	0.2634	0.2634
Wolbachia endosymbiont of Brugia malayi	glyceraldehyde-3-phosphate dehydrogenase, GapA	0.0163	0.9239	1
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0082	0.4271	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0149	0.8402	0.846
Echinococcus granulosus	integrin alpha ps	0.0041	0.1695	0.1695
Brugia malayi	RNA binding protein	0.0044	0.187	0.187
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Loa Loa (eye worm)	integrin alpha pat-2	0.0141	0.7882	0.7882
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0039	0.1577	0.1598
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0107	0.5763	0.5763
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.005	0.2281	0.2469
Brugia malayi	TAR-binding protein	0.0044	0.187	0.187
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0039	0.1577	0.1577
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0023	0.0563	0.0563
Trypanosoma cruzi	major cysteine proteinase, putative	0.0041	0.1679	0.1817
Schistosoma mansoni	tar DNA-binding protein	0.0044	0.187	0.1895
Schistosoma mansoni	hypothetical protein	0.0137	0.7676	0.7782
Trypanosoma cruzi	cysteine peptidase, putative	0.0052	0.2365	0.256
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0039	0.1577	0.1598
Loa Loa (eye worm)	TAR-binding protein	0.0044	0.187	0.187
Schistosoma mansoni	alpha-glucosidase	0.0159	0.8986	0.911
Schistosoma mansoni	glutaminase	0.0173	0.9864	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.005	0.2281	0.2469
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0175	1	1
Leishmania major	cathepsin L-like protease	0.0052	0.2365	0.256
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0163	0.9239	0.9239
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0052	0.2365	0.2077
Echinococcus granulosus	integrin alpha 3	0.007	0.3496	0.3496
Trypanosoma brucei	glucosidase, putative	0.0039	0.1577	0.1169
Echinococcus multilocularis	geminin	0.0137	0.7676	0.7676
Echinococcus granulosus	lysosomal alpha glucosidase	0.0175	1	1
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH2	0.0163	0.9239	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3439	0.3439
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0039	0.1577	0.1577
Trichomonas vaginalis	alpha-glucosidase, putative	0.0023	0.0563	0.057

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