TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.593 | Formula: C29H35NO3
H donors: 1 H acceptors: 1 LogP: 7.03 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc2c(c1)c1c([nH]2)c2cc(ccc2[C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)OC)C)C(C)C
InChi: 1S/C29H35NO3/c1-7-33-19-10-12-23-21(16-19)24-25(30-23)20-15-18(17(2)3)9-11-22(20)28(4)13-8-14-29(5,26(24)28)27(31)32-6/h9-12,15-17,26,30H,7-8,13-14H2,1-6H3/t26-,28-,29-/m1/s1
InChiKey: SKMXSAASVDMQAD-CRXYYGHGSA-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
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0107	0.1117	0.5418
Trypanosoma brucei	unspecified product	0.0039	0.0202	0.0481
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0096	0.0973	0.4719
Brugia malayi	PAS domain containing protein	0.0054	0.041	0.1054
Trypanosoma brucei	DNA polymerase IV, putative	0.0046	0.0301	0.0718
Mycobacterium ulcerans	hypothetical protein	0.0177	0.2061	1
Brugia malayi	glutathione reductase	0.0042	0.0248	0.0447
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.0301	0.0135
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0096	0.0973	0.4719
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0107	0.1117	0.1705
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Plasmodium vivax	topoisomerase I, putative	0.021	0.2505	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Toxoplasma gondii	thioredoxin reductase	0.0042	0.0248	0.0502
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0047	0.0317	0.0756
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Giardia lamblia	Fructose-bisphosphate aldolase	0.0325	0.4052	1
Echinococcus granulosus	DNA topoisomerase 1	0.021	0.2505	0.2419
Mycobacterium tuberculosis	Probable oxidoreductase	0.0107	0.1117	0.5418
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0317	0.0176
Onchocerca volvulus		0.0263	0.3224	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0054	0.041	0.0285
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.0301	0.0135
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.1819	0.3978
Echinococcus granulosus	dna polymerase kappa	0.0046	0.0301	0.0191
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0167	0.1934	0.6771
Toxoplasma gondii	DNA topoisomerase I, putative	0.021	0.2505	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0336	0.4198	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0042	0.0248	0.1203
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0053	0.0392	0.0933
Leishmania major	DNA topoisomerase IB, large subunit	0.0157	0.1795	0.4277
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0456	0.0527
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0064	0.0541	0.0639
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2123	0.748
Loa Loa (eye worm)	Ras protein let-60	0.0064	0.0541	0.1546
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0159	0.1817	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0043	0.0256	0.0145
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0157	0.1795	0.3918
Brugia malayi	hypoxia-induced factor 1	0.0167	0.1934	0.6771
Leishmania major	mitochondrial DNA polymerase beta	0.0336	0.4198	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Leishmania major	trypanothione reductase	0.0042	0.0248	0.0591
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Loa Loa (eye worm)	DNA topoisomerase I	0.021	0.2505	0.8913
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0151	0.0083
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0043	0.0256	0.0128
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0107	0.1117	0.5418
Onchocerca volvulus		0.004	0.0221	0.0297
Toxoplasma gondii	hypothetical protein	0.0054	0.0411	0.1187
Trypanosoma brucei	DNA polymerase IV, putative	0.0039	0.0202	0.0481
Schistosoma mansoni	microtubule-associated protein tau	0.0767	1	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0096	0.0973	0.4719
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Trichomonas vaginalis	dexras1, putative	0.0064	0.0541	0.0639
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0336	0.4198	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0177	0.2061	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0541	0.1546
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0317	0.0176
Plasmodium vivax	glutathione reductase, putative	0.0042	0.0248	0.0502
Treponema pallidum	fructose-bisphosphate aldolase	0.0325	0.4052	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.0151	0.0359
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Schistosoma mansoni	DNA topoisomerase type I	0.021	0.2505	0.2407
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.0301	0.0135
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.4052	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0046	0.0301	0.0718
Loa Loa (eye worm)	glutathione reductase	0.0042	0.0248	0.0447
Echinococcus multilocularis	ras gtpase	0.0064	0.0541	0.0417
Leishmania major	DNA topoisomerase type IB small subunit	0.0053	0.0392	0.0933
Brugia malayi	hypothetical protein	0.0181	0.2123	0.748
Trypanosoma brucei	DNA polymerase kappa, putative	0.0035	0.0151	0.0359
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0046	0.0301	0.0135
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0053	0.0392	0.0363
Mycobacterium tuberculosis	Probable reductase	0.0096	0.0973	0.4719
Schistosoma mansoni	DNA topoisomerase type I	0.0157	0.1795	0.1688
Schistosoma mansoni	single-minded	0.0054	0.041	0.0285
Plasmodium falciparum	topoisomerase I	0.021	0.2505	1
Brugia malayi	bHLH-PAS transcription factor	0.004	0.0221	0.0345
Echinococcus multilocularis	dna polymerase kappa	0.0046	0.0301	0.0175
Echinococcus multilocularis	transfer RNA-Lys	0.004	0.0221	0.0093
Plasmodium vivax	thioredoxin reductase, putative	0.0042	0.0248	0.0502
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0096	0.0973	0.4719
Mycobacterium ulcerans	DNA polymerase IV	0.0046	0.0301	0.0438
Brugia malayi	Ras protein let-60	0.0064	0.0541	0.1546
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0159	0.1817	0.8675
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.2794	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0047	0.0317	0.0176
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0159	0.1819	0.4334
Brugia malayi	Pre-SET motif family protein	0.0231	0.2794	1
Echinococcus multilocularis	DNA topoisomerase 1	0.021	0.2505	0.2407
Trichomonas vaginalis	rap1 and, putative	0.0064	0.0541	0.0639
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.1819	0.4334
Trypanosoma brucei	trypanothione reductase	0.0042	0.0248	0.0591
Echinococcus multilocularis	microtubule associated protein 2	0.0767	1	1
Brugia malayi	Thioredoxin reductase	0.0042	0.0248	0.0447
Brugia malayi	Ras-related protein R-Ras2	0.0064	0.0541	0.1546
Brugia malayi	DNA topoisomerase I	0.021	0.2505	0.8913
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0157	0.1795	0.4277
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0325	0.4052	1
Brugia malayi	polk-prov protein	0.0035	0.0151	0.0083
Trichomonas vaginalis	set domain proteins, putative	0.0263	0.3224	0.7792
Schistosoma mansoni	DNA topoisomerase type I	0.0157	0.1795	0.1688
Echinococcus granulosus	single minded 2	0.004	0.0221	0.011
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0064	0.0541	0.0639
Trichomonas vaginalis	ral, putative	0.0064	0.0541	0.0639
Echinococcus granulosus	ras gtpase	0.0064	0.0541	0.0433
Trypanosoma brucei	DNA polymerase IV, putative	0.0046	0.0301	0.0718
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0159	0.1817	0.8817
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0096	0.0973	0.4719
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0129	0.0017
Trichomonas vaginalis	rheb, putative	0.0064	0.0541	0.0639
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0325	0.4052	1
Loa Loa (eye worm)	thioredoxin reductase	0.0042	0.0248	0.0447
Mycobacterium ulcerans	DNA polymerase IV	0.0046	0.0301	0.0438
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0336	0.4198	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 62.5 ug ml-1	Antimicrobial activity against Escherichia coli CGMCC 1.1571 after 24 hrs by modified microdilution method	ChEMBL.	20702006
MIC (functional)	= 62.5 ug ml-1	Antimicrobial activity against Candida albicans CGMCC 2.2086 after 48 hrs by modified microdilution method	ChEMBL.	20702006

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: CHEMBL1254406

Bibliographic References

No literature references available for this target.

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Detailed information for compound 976616