TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1066.74 | Formula: C46H34O30
H donors: 19 H acceptors: 24 LogP: -0.53 Rotable bonds: 2
Rule of 5 violations (Lipinski): 4
SMILES: OCC1O[C@](C(C1O)O)(O)[C@@H]1C2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)OC2C2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OCC2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O
InChi: 1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12?,13?,23-,27?,37?,38?,39?,40?,46-/m0/s1
InChiKey: GCEXRPOQEVIITL-GRYMUBQJSA-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
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0088	0.1311	0.1649
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0083	0.1177	0.1481
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0051	0.0346	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0088	0.1322	0.1664
Onchocerca volvulus		0.0147	0.2851	0.3702
Toxoplasma gondii	AGC kinase	0.0088	0.1322	0.3807
Schistosoma mansoni	hypothetical protein	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0414	0.9791	0.9791
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0088	0.1322	0.1664
Schistosoma mansoni	serine/threonine protein kinase	0.0086	0.1259	0.1584
Schistosoma mansoni	protein kinase C mu	0.023	0.5005	0.6297
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0257	0.5714	1
Onchocerca volvulus		0.0227	0.4941	0.6416
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0051	0.0346	1
Brugia malayi	Protein kinase domain containing protein	0.0083	0.1177	0.1481
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.008	0.1114	0.1114
Mycobacterium tuberculosis	Probable reductase	0.0231	0.5042	0.8822
Schistosoma mansoni	unc-13 (munc13)	0.0088	0.1311	0.1649
Entamoeba histolytica	protein kinase, putative	0.0088	0.1322	0.3042
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0012
Mycobacterium tuberculosis	Probable oxidoreductase	0.0257	0.5714	1
Schistosoma mansoni	serine/threonine kinase	0.0088	0.1322	0.1664
Echinococcus multilocularis	N chimaerin	0.008	0.1114	0.1401
Echinococcus granulosus	serine:threonine protein kinase N2	0.0088	0.1322	0.1664
Echinococcus granulosus	Diacylglycerol kinase theta	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0012
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0083	0.1177	0.1481
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.1177	0.1481
Schistosoma mansoni	protein kinase C mu	0.008	0.1114	0.1401
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0101	0.1662	0.5
Plasmodium falciparum	glutathione reductase	0.0101	0.1662	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1311	0.1311
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Loa Loa (eye worm)	hypothetical protein	0.0232	0.507	0.507
Mycobacterium ulcerans	acyl-CoA synthetase	0.0051	0.0346	1
Brugia malayi	AMP-binding enzyme family protein	0.0051	0.0346	0.0436
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0088	0.1322	0.1322
Brugia malayi	Protein kinase domain containing protein	0.0088	0.1322	0.1664
Onchocerca volvulus		0.0051	0.0346	0.045
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0231	0.5042	0.8822
Loa Loa (eye worm)	hypothetical protein	0.0223	0.4833	0.4833
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0051	0.0346	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0346	0.0346
Loa Loa (eye worm)	hypothetical protein	0.008	0.1114	0.1114
Echinococcus granulosus	protein kinase c iota type	0.0268	0.6004	0.7554
Brugia malayi	AMP-binding enzyme family protein	0.0051	0.0346	0.0436
Loa Loa (eye worm)	RasGEF domain-containing protein	0.008	0.1114	0.1114
Echinococcus granulosus	thioredoxin glutathione reductase	0.0101	0.1662	0.2091
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0088	0.1322	0.1664
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.1322	0.1664
Brugia malayi	protein kinase C II.	0.0343	0.7949	1
Echinococcus granulosus	protein kinase c eta type	0.008	0.1114	0.1401
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.1177	0.1481
Loa Loa (eye worm)	thioredoxin reductase	0.0101	0.1662	0.1662
Echinococcus granulosus	Rac GTPase activating protein 1	0.008	0.1114	0.1401
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0051	0.0346	0.0587
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0101	0.1662	0.2091
Loa Loa (eye worm)	hypothetical protein	0.008	0.1114	0.1114
Schistosoma mansoni	unc-13 (munc13)	0.0088	0.1311	0.1649
Echinococcus granulosus	Protein kinase C brain isozyme	0.0319	0.7329	0.922
Echinococcus granulosus	myotubularin protein 13	0.0085	0.1243	0.1563
Loa Loa (eye worm)	hypothetical protein	0.008	0.1114	0.1114
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.019	0.396	0.396
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0231	0.5042	0.8822
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0257	0.5714	1
Brugia malayi	C1-like domain containing protein	0.023	0.5005	0.6297
Echinococcus multilocularis	protein kinase c epsilon type	0.0343	0.7949	1
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.1322	0.3308
Brugia malayi	glutathione reductase	0.0101	0.1662	0.2091
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Leishmania major	trypanothione reductase	0.0101	0.1662	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1243	0.1243
Brugia malayi	RhoGAP domain containing protein	0.008	0.1114	0.1401
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0088	0.1322	0.1664
Schistosoma mansoni	vav2	0.0085	0.1243	0.1563
Echinococcus multilocularis	myotubularin protein 13	0.0085	0.1243	0.1563
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0231	0.5042	0.8822
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.1322	0.1664
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0088	0.1322	0.1322
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0088	0.1311	0.1649
Loa Loa (eye worm)	raf kinase	0.008	0.1114	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0012
Echinococcus multilocularis	Rac GTPase activating protein 1	0.008	0.1114	0.1401
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.008	0.1114	0.1401
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0231	0.5042	0.8749
Brugia malayi	Protein kinase c protein 2	0.0233	0.5094	0.6408
Schistosoma mansoni	rac gtpase activating protein	0.008	0.1114	0.1401
Echinococcus multilocularis	serine threonine protein kinase	0.0239	0.5239	0.6591
Schistosoma mansoni	serine/threonine protein kinase	0.0319	0.7329	0.922
Mycobacterium tuberculosis	Probable dehydrogenase	0.0231	0.5042	0.8822
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0038	0.0012	0.5
Brugia malayi	Protein kinase domain containing protein	0.0093	0.1451	0.1826
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.008	0.1114	0.1114
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.1322	0.1664
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0346	0.0346
Echinococcus multilocularis	Diacylglycerol kinase theta	0.008	0.1114	0.1401
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0319	0.7329	0.922
Echinococcus multilocularis	RNA directed DNA polymerase	0.0143	0.2742	0.345
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0143	0.2742	0.345
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0012
Entamoeba histolytica	hypothetical protein	0.008	0.1114	0.2391
Echinococcus granulosus	protein kinase c epsilon type	0.0343	0.7949	1
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Onchocerca volvulus		0.0088	0.1311	0.1702
Entamoeba histolytica	protein kinase, putative	0.0093	0.1451	0.3444
Brugia malayi	Pleckstrin Homology Domain	0.0085	0.1243	0.1563
Brugia malayi	Variant SH3 domain containing protein	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0227	0.4941	0.4941
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.023	0.5005	0.5005
Echinococcus multilocularis	unc 13 (munc13)	0.0088	0.1311	0.1649
Echinococcus granulosus	unc 13 munc13	0.0088	0.1311	0.1649
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.1322	0.3308
Brugia malayi	RhoGAP domain containing protein	0.008	0.1114	0.1401
Brugia malayi	AMP-binding enzyme family protein	0.0051	0.0346	0.0436
Plasmodium vivax	thioredoxin reductase, putative	0.0101	0.1662	1
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2742	0.2742
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0088	0.1322	0.1664
Echinococcus granulosus	raf serine:threonine protein kinase	0.0086	0.1259	0.1584
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0346	0.0587
Brugia malayi	Protein kinase domain containing protein	0.0088	0.1322	0.1664
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0093	0.1451	0.1451
Brugia malayi	Ras association domain family 1 isoform A	0.008	0.1114	0.1401
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.008	0.1114	0.1114
Brugia malayi	Hr1 repeat family protein	0.0088	0.1322	0.1664
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.008	0.1114	0.1114
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0088	0.1322	0.1322
Plasmodium falciparum	thioredoxin reductase	0.0101	0.1662	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0231	0.5042	0.8822
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0086	0.1259	0.1584
Schistosoma mansoni	diacylglycerol kinase theta	0.008	0.1114	0.1401
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0333	0.7701	0.7701
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0088	0.1322	0.1664
Loa Loa (eye worm)	hypothetical protein	0.0147	0.2851	0.2851
Mycobacterium ulcerans	acyl-CoA synthetase	0.0051	0.0346	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0051	0.0346	1
Brugia malayi	diacylglycerol kinase	0.008	0.1114	0.1401
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0174	0.3555	1
Plasmodium vivax	glutathione reductase, putative	0.0101	0.1662	1
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0088	0.1322	0.1322
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0088	0.1322	0.1664
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0101	0.1662	0.2894
Brugia malayi	protein kinase C3,putative	0.0182	0.3769	0.4742
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0088	0.1322	0.1322
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0088	0.1322	0.1664
Schistosoma mansoni	serine/threonine protein kinase	0.0343	0.7949	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0169	0.3426	0.431
Loa Loa (eye worm)	hypothetical protein	0.0333	0.7701	0.7701
Schistosoma mansoni	protein kinase C	0.0088	0.1311	0.1649
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.1322	0.3308
Entamoeba histolytica	protein kinase, putative	0.0088	0.1322	0.3042
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0255	0.5661	0.7122
Schistosoma mansoni	diacylglycerol kinase theta	0.008	0.1114	0.1401
Entamoeba histolytica	diacylglycerol kinase, putative	0.008	0.1114	0.2391
Schistosoma mansoni	serine/threonine protein kinase	0.0319	0.7329	0.922
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Brugia malayi	Thioredoxin reductase	0.0101	0.1662	0.2091
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.023	0.5005	0.6297
Loa Loa (eye worm)	hypothetical protein	0.0333	0.7701	0.7701
Trichomonas vaginalis	AGC family protein kinase	0.0093	0.1451	1
Mycobacterium ulcerans	hypothetical protein	0.0051	0.0346	1
Echinococcus granulosus	N chimaerin	0.008	0.1114	0.1401
Echinococcus granulosus	protein kinase C gamma type	0.0239	0.5239	0.6591
Onchocerca volvulus		0.0232	0.507	0.6584
Echinococcus granulosus	RNA directed DNA polymerase	0.0143	0.2742	0.345
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.008	0.1114	0.1401
Echinococcus granulosus	NDR protein kinase	0.0088	0.1322	0.1664
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0153	0.3004	0.3004
Brugia malayi	RhoGEF domain containing protein	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0346	0.0346
Trypanosoma brucei	trypanothione reductase	0.0101	0.1662	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.008	0.1114	0.2391
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0149	0.2915	0.2915
Echinococcus multilocularis	protein kinase c eta type	0.008	0.1114	0.1401
Schistosoma mansoni	atypical protein kinase C	0.0275	0.6195	0.7793
Mycobacterium ulcerans	acyl-CoA synthetase	0.0051	0.0346	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0088	0.1322	0.1664
Echinococcus multilocularis	protein kinase c iota type	0.0268	0.6004	0.7554
Loa Loa (eye worm)	hypothetical protein	0.008	0.1114	0.1114
Entamoeba histolytica	protein kinase, putative	0.0093	0.1451	0.3444
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.1322	0.1664
Loa Loa (eye worm)	glutathione reductase	0.0101	0.1662	0.1662
Onchocerca volvulus		0.0333	0.7701	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0257	0.5714	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0343	0.7949	0.7949
Toxoplasma gondii	thioredoxin reductase	0.0101	0.1662	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1114	0.1114
Brugia malayi	diacylglycerol kinase	0.008	0.1114	0.1401
Loa Loa (eye worm)	hypothetical protein	0.0147	0.2851	0.2851
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0088	0.1322	0.1322

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 35 uM	Anti-HIV activity in cell culture assay expressed as EC50 values.	ChEMBL.	No reference
IC50 (binding)	0 uM	Inhibitory activity against c-AMP kinase; Did not inhibit c-AMP kinase	ChEMBL.	No reference
IC50 (binding)	= 12 uM	Inhibitory activity against protein kinase C (PKC)	ChEMBL.	No reference
IC50 (functional)	= 15 uM	Anti-HIV activity in cell culture assay expressed as IC50 values.	ChEMBL.	No reference
Inhibition (binding)	= 27 %	Inhibition against HIV- reverse transcriptase in cell culture at 20 ug/mL	ChEMBL.	No reference
Inhibition (functional)	= 35 %	Inhibition against HIV replication in cell culture at 20 ug/mL	ChEMBL.	No reference
Phorbol displacement (binding)	<= 50 uM	Displacement of phorbol [3H]-PDBu from protein kinase C; A - Did displace phorbol (PDBu) at 50 microM or less	ChEMBL.	No reference
Therapeutic index (functional)	= 0.4	Therapeutic index of the compound was determined	ChEMBL.	No reference

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: 156156

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 377651