TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 781.944 | Formula: C45H51N9O4
H donors: 3 H acceptors: 5 LogP: 6.57 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)CN1C(N2Cc2c1ccc(c2)OC)CCCCCCCn1nnc(c1)CNCCC(=O)Nc1ccc2c(c1)nc1c(c2)ccc(c1)NC(=O)C
InChi: 1S/C45H51N9O4/c1-30(55)47-35-12-10-31-21-32-11-13-36(25-41(32)49-40(31)24-35)48-44(56)18-19-46-26-37-29-52(51-50-37)20-8-6-4-5-7-9-45-53-27-33-22-38(57-2)14-16-42(33)54(45)28-34-23-39(58-3)15-17-43(34)53/h10-17,21-25,29,45-46H,4-9,18-20,26-28H2,1-3H3,(H,47,55)(H,48,56)
InChiKey: HLUUMWDRUJEHJJ-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

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	glucosylceramidase, putative	0.025	0.298	1
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0214	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0095	0.095	0.3187
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1255	0.4213
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0305	0.0237
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0158	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0019	0.0064
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0158	0.2683
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0184	0.0116
Loa Loa (eye worm)	MBCTL1	0.0053	0.0389	0.1304
Schistosoma mansoni	hypothetical protein	0.0164	0.1851	0.2123
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.298	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0236	0.0791
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.2087	0.2032
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0135	0.1475	0.1675
Brugia malayi	jmjC domain containing protein	0.0092	0.0912	0.306
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0389	0.0322
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1255	0.6779
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0175
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0537	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0537	0.1804
Echinococcus granulosus	microtubule associated protein 2	0.0668	0.8465	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0147	0.0494
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.0305	0.1646
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.0652	0.8255	1
Echinococcus multilocularis	serotonin receptor	0.0135	0.1475	0.1416
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0389	0.1304
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.1851	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1475	0.4952
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0464	0.1556
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0175
Schistosoma mansoni	hypothetical protein	0.0164	0.1851	0.2123
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0537	1
Schistosoma mansoni	alpha-glucosidase	0.0136	0.148	0.1681
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.1769	0.1711
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0147	0.0093
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0537	0.0471
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0537	1
Schistosoma mansoni	microtubule-associated protein tau	0.0668	0.8465	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0305	0.1023
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0389	0.038
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0236	0.0791
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0069	0.0232
Onchocerca volvulus		0.0046	0.0305	0.1646
Brugia malayi	hypothetical protein	0.0024	0.0019	0.0064
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0236	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0334	0.112
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.0663	0.0707
Brugia malayi	Bromodomain containing protein	0.0028	0.0069	0.0232
Trypanosoma brucei	glucosidase, putative	0.0035	0.0158	0.2683
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.298	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0236	0.0275
Echinococcus multilocularis	microtubule associated protein 2	0.0668	0.8465	0.8454
Echinococcus multilocularis	protein patched	0.0041	0.0236	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1255	0.4213
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0069	0.0232
Schistosoma mansoni	hypothetical protein	0.0281	0.3382	0.3946
Mycobacterium ulcerans	thymidine phosphorylase	0.0652	0.8255	1
Onchocerca volvulus		0.0091	0.0896	0.4839
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.1769	0.5936
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.1769	0.5936
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.1486	0.1688
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0305	0.0281
Echinococcus multilocularis	thymidine phosphorylase	0.0652	0.8255	0.8242
Plasmodium falciparum	phd finger protein, putative	0.0028	0.0069	1
Leishmania major	hypothetical protein, conserved	0.0024	0.0019	0.0354
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1967	0.6412
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.298	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0537	0.1804
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0969	0.1072
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0389	0.038
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0147	0.0093
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0069	0.3606
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.025	0.298	1
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0305	0.1023
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0175
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0305	0.0281
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0184	0.0137
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0069	0.3606
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0236	0.0198
Schistosoma mansoni	patched 1	0.0041	0.0236	0.0198
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0158	0.009
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0236	0.0198
Brugia malayi	mbt repeat family protein	0.0046	0.0305	0.1023
Onchocerca volvulus	Alhambra homolog	0.0028	0.0069	0.0374
Echinococcus granulosus	biogenic amine 5HT receptor	0.0135	0.1475	0.1675
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.095	1
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0305	0.0281
Echinococcus multilocularis	geminin	0.0164	0.1851	0.1795
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0389	0.038
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0184	0.2114	0.2561
Echinococcus multilocularis	serotonin receptor	0.0135	0.1475	0.1416
Brugia malayi	hypothetical protein	0.0119	0.1255	0.4213
Brugia malayi	jmjC domain containing protein	0.0034	0.0147	0.0494
Giardia lamblia	PHD finger protein 15	0.0028	0.0069	0.5
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0158	0.2942
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.298	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.0912	0.0849
Schistosoma mansoni	alpha-glucosidase	0.0136	0.148	0.1681
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0537	0.0558
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0184	0.2114	0.2561
Brugia malayi	CHE-14 protein	0.0041	0.0236	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0389	0.1304
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1967	0.6412
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0537	1
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0305	0.0281
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0305	0.0281
Brugia malayi	mbt repeat family protein	0.0046	0.0305	0.1023
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0069	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0158	0.0531
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0311	0.0244
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.095	0.0886
Echinococcus multilocularis	expressed conserved protein	0.009	0.0874	0.081
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.095	0.1049
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0214	0.0173
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.1769	0.2024
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0158	0.0531
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.0184	0.2114	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.0912	0.1004
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0158	0.0106
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1851	0.6002
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.095	0.3187
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0158	0.2683
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1475	0.4952
Schistosoma mansoni	alpha glucosidase	0.0035	0.0158	0.0106
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0389	0.0322
Echinococcus granulosus	geminin	0.0164	0.1851	0.2123
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.1769	0.1711
Echinococcus granulosus	expressed conserved protein	0.009	0.0874	0.0958
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0537	0.0558
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.1486	0.1427
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0158	0.1665
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.2087	0.2403
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0158	0.1665
Schistosoma mansoni	hypothetical protein	0.0039	0.0216	0.0175
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1255	0.6779
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.298	1
Brugia malayi	PHD-finger family protein	0.0028	0.0069	0.0232
Echinococcus granulosus	thymidine phosphorylase	0.0652	0.8255	0.9749
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0147	0.0078
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0305	0.0237
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	0.298	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0356	0.1196
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0147	0.0093
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.0537	0.566

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: CHEMBL1761840

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 1512736