TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 925.704 | Formula: C29H47FN7O18P3S
H donors: 10 H acceptors: 16 LogP: -4.03 Rotable bonds: 27
Rule of 5 violations (Lipinski): 4
SMILES: CCC/C=C/C(C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)F)O
InChi: 1S/C29H47FN7O18P3S/c1-4-5-6-7-16(38)19(30)28(43)59-11-10-32-18(39)8-9-33-26(42)23(41)29(2,3)13-52-58(49,50)55-57(47,48)51-12-17-22(54-56(44,45)46)21(40)27(53-17)37-15-36-20-24(31)34-14-35-25(20)37/h6-7,14-17,19,21-23,27,38,40-41H,4-5,8-13H2,1-3H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b7-6+/t16?,17-,19?,21-,22-,23+,27-/m1/s1
InChiKey: RAHZCPLLTDDTGV-BIJVYPFLSA-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
Brugia malayi	GCC2 and GCC3 family protein	0.0041	0.0314	0.0314
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0044	0.0364	0.0956
Brugia malayi	serine/threonine-protein kinase plk-2	0.01	0.1458	0.1458
Brugia malayi	GCC2 and GCC3 family protein	0.0041	0.0314	0.0314
Echinococcus multilocularis	neuroglian	0.0033	0.0164	0.0431
Echinococcus multilocularis		0.0048	0.0445	0.1169
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0164	0.0164
Schistosoma mansoni	cell adhesion molecule	0.0058	0.0641	0.2015
Toxoplasma gondii	hypothetical protein	0.0041	0.0314	0.3905
Trichomonas vaginalis	CMGC family protein kinase	0.0047	0.042	0.1583
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0033	0.0155	0.0407
Entamoeba histolytica	serine/threonine protein kinase, putative	0.01	0.1458	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0052	0.0519	0.0519
Schistosoma mansoni	tyrosine kinase	0.0082	0.1113	0.3499
Onchocerca volvulus		0.0041	0.0314	0.0338
Echinococcus granulosus	cyclin dependent kinase 5	0.0047	0.042	0.1103
Echinococcus multilocularis	protein kinase shaggy	0.0052	0.0519	0.1363
Schistosoma mansoni	tyrosine kinase	0.0026	0.0021	0.0065
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0034	0.0183	0.0183
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Echinococcus multilocularis	endonuclease reverse transcriptase	0.0041	0.0314	0.0826
Schistosoma mansoni	nephrin	0.0033	0.0164	0.0515
Trypanosoma brucei	cdc2-related kinase 1	0.0047	0.042	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0432	0.0432
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0047	0.042	0.042
Echinococcus granulosus	ephrin type A receptor 4 A	0.0221	0.3807	1
Schistosoma mansoni	kinase	0.0052	0.0521	0.1638
Giardia lamblia	Kinase, CMGC CDK	0.0047	0.042	0.0923
Schistosoma mansoni	hypothetical protein	0.0041	0.0314	0.0989
Plasmodium falciparum	protein kinase 5	0.0047	0.042	0.5162
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0052	0.0519	0.1363
Trypanosoma brucei	cdc2-related kinase 3	0.0047	0.042	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0375	0.0375
Entamoeba histolytica	cell division protein kinase 2, putative	0.0047	0.042	0.2812
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0052	0.0519	0.0953
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.0496	0.2199
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0052	0.0519	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.007	0.0869	0.2284
Echinococcus granulosus	defective proboscis extension response	0.0033	0.0155	0.0407
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0519	0.2386
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0314	0.0314
Schistosoma mansoni	tyrosine kinase	0.0089	0.1247	0.392
Echinococcus granulosus	cyclin dependent kinase 1	0.0047	0.042	0.1103
Schistosoma mansoni	ephrin receptor	0.018	0.3007	0.9452
Onchocerca volvulus		0.0489	0.9017	0.9681
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.1458	1
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0026	0.0014	0.0044
Schistosoma mansoni	neuroglian	0.0033	0.0164	0.0515
Echinococcus granulosus	endonuclease reverse transcriptase	0.0041	0.0314	0.0826
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0539	1	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.01	0.1458	0.1565
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.01	0.1458	0.1458
Onchocerca volvulus		0.0052	0.0519	0.0557
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.042	0.132
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2873	0.2873
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0519	0.2386
Entamoeba histolytica	protein kinase domain containing protein	0.0052	0.0519	0.3497
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0314	0.0314
Trypanosoma cruzi	cdc2-related kinase 3	0.0047	0.042	0.2812
Schistosoma mansoni	vesicular amine transporter	0.0033	0.0155	0.0487
Schistosoma mansoni	tyrosine kinase	0.0082	0.1113	0.3499
Plasmodium falciparum	glycogen synthase kinase 3	0.0052	0.0519	1
Echinococcus granulosus	insulin receptor	0.0055	0.0592	0.1556
Echinococcus granulosus	neuroglian	0.0041	0.0319	0.0837
Entamoeba histolytica	protein kinase, putative	0.0043	0.0359	0.2392
Echinococcus multilocularis	epidermal growth factor receptor	0.0161	0.2639	0.6931
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0025	0	0.0001
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0033	0.0164	0.0431
Onchocerca volvulus		0.0173	0.2873	0.3085
Schistosoma mansoni	serine/threonine-protein kinase	0.0026	0.0014	0.0044
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0161	0.2639	0.2639
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0047	0.042	0.042
Echinococcus granulosus	roundabout 2	0.0066	0.0805	0.2113
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0052	0.0519	0.3497
Brugia malayi	ephrin receptor 1 precursor	0.0088	0.1231	0.1231
Plasmodium vivax	protein kinase Crk2	0.0047	0.042	0.5162
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1374	0.1374
Echinococcus granulosus	Immunoglobulin	0.0033	0.0155	0.0407
Trichomonas vaginalis	CMGC family protein kinase	0.0047	0.042	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0527	0.0527
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0527	0.0527
Entamoeba histolytica	protein kinase, putative	0.0037	0.0225	0.146
Brugia malayi	cell division control protein 2 homolog	0.0047	0.042	0.042
Trypanosoma cruzi	cdc2-related kinase 3	0.0047	0.042	0.2812
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0037	0.0225	0.0225
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0033	0.0164	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0314	0.0314
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.007	0.0869	0.2284
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.042	0.132
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0052	0.0519	0.0519
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.1458	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.01	0.1458	0.3829
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0033	0.0155	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0432	0.0432
Entamoeba histolytica	hypothetical protein	0.0041	0.0314	0.2081
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0033	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0155	0.0155
Brugia malayi	GCC2 and GCC3 family protein	0.0041	0.0314	0.0314
Giardia lamblia	Kinase, CMGC GSK	0.0052	0.0519	0.1789
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Echinococcus multilocularis	roundabout 2	0.0033	0.0164	0.0431
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.01	0.1458	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0052	0.0519	0.1363
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0047	0.042	0.7051
Echinococcus multilocularis	Immunoglobulin	0.0033	0.0155	0.0407
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.1458	0.4583
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0033	0.0164	0.0164
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0052	0.0519	1
Brugia malayi	Protein kinase domain containing protein	0.0047	0.042	0.042
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0364	0.0364
Entamoeba histolytica	cell division protein kinase 2, putative	0.0047	0.042	0.2812
Giardia lamblia	Kinase, PLK	0.01	0.1458	1
Toxoplasma gondii	GCC2 and GCC3 domain-containing protein	0.0041	0.0314	0.3905
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.01	0.1458	0.3829
Echinococcus multilocularis	ephrin type A receptor 4 A	0.0221	0.3807	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0033	0.0164	0.0515
Entamoeba histolytica	protein kinase, putative	0.0034	0.0183	0.1174
Echinococcus multilocularis	cyclin dependent kinase 5	0.0047	0.042	0.1103
Brugia malayi	intracellular kinase	0.0052	0.0519	0.0519
Brugia malayi	Protein kinase domain containing protein	0.0055	0.0592	0.0592
Echinococcus multilocularis	neuroglian	0.0041	0.0319	0.0837
Echinococcus multilocularis	roundabout 2	0.0033	0.0164	0.0431
Echinococcus granulosus	contactin	0.0033	0.0164	0.0431
Schistosoma mansoni	tyrosine kinase	0.0055	0.0592	0.1862
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0047	0.042	0.042
Echinococcus granulosus	serine/threonine protein kinase	0.0026	0.0014	0.0037
Echinococcus multilocularis	rac serine:threonine kinase	0.0026	0.0014	0.0037
Schistosoma mansoni	tyrosine kinase	0.0089	0.1247	0.392
Echinococcus granulosus	roundabout 2	0.0033	0.0164	0.0431
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0033	0.0155	0.0487
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0025	0	0.0001
Echinococcus granulosus	neuroglian	0.0033	0.0164	0.0431
Echinococcus multilocularis	cyclin dependent kinase 1	0.0047	0.042	0.1103
Brugia malayi	map kinase activated protein kinase protein 2	0.0189	0.3181	0.3181
Entamoeba histolytica	hypothetical protein, conserved	0.0041	0.0314	0.2081
Giardia lamblia	Kinase, CMGC GSK	0.0052	0.0519	0.1789
Schistosoma mansoni	cell adhesion molecule	0.0033	0.0164	0.0515
Trypanosoma brucei	protein kinase, putative	0.0052	0.0519	0.2386
Trypanosoma cruzi	cdc2-related kinase 1	0.0047	0.042	0.2812
Echinococcus multilocularis	epidermal growth factor receptor	0.0089	0.1247	0.3276
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0089	0.1247	0.3276
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0047	0.042	0.1103
Schistosoma mansoni	tyrosine kinase	0.0161	0.2639	0.8294
Echinococcus granulosus	epidermal growth factor receptor	0.0161	0.2639	0.6931
Entamoeba histolytica	protein kinase domain containing protein	0.0052	0.0519	0.3497
Brugia malayi	Protein kinase domain containing protein	0.0037	0.0225	0.0225
Schistosoma mansoni	serine/threonine protein kinase	0.0189	0.3181	1
Echinococcus granulosus	protein kinase shaggy	0.0052	0.0519	0.1363
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0033	0.0164	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0155	0.0155
Onchocerca volvulus		0.0041	0.0314	0.0338
Echinococcus multilocularis	Immunoglobulin	0.0033	0.0155	0.0407
Trypanosoma cruzi	cdc2-related kinase 1	0.0047	0.042	0.2812
Echinococcus granulosus	roundabout 2	0.0033	0.0164	0.0431
Schistosoma mansoni	nephrin	0.0056	0.0596	0.1872
Giardia lamblia	Kinase, CMGC CDK	0.0047	0.042	0.0923
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0047	0.0432	0.0432
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0033	0.0164	0.0164
Schistosoma mansoni	tyrosine kinase	0.0055	0.0592	0.1862
Loa Loa (eye worm)	TK/INSR protein kinase	0.0055	0.0592	0.0592
Brugia malayi	hypothetical protein	0.0047	0.0432	0.0432
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.0496	0.2199
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0052	0.0519	0.1631
Toxoplasma gondii	kringle domain-containing protein	0.0041	0.0314	0.3905
Echinococcus multilocularis	cyclin dependent kinase	0.0047	0.042	0.1103
Echinococcus multilocularis	cyclin dependent kinase 1	0.0047	0.042	0.1103
Schistosoma mansoni	tyrosine kinase	0.0082	0.1113	0.3499
Echinococcus granulosus	epidermal growth factor receptor	0.0089	0.1247	0.3276
Brugia malayi	Furin-like cysteine rich region family protein	0.0161	0.2639	0.2639
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0033	0.0164	0.0164
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0189	0.3181	0.8356
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0189	0.3181	0.3181
Trichomonas vaginalis	CMGC family protein kinase	0.0047	0.042	0.1583
Echinococcus multilocularis	roundabout 2	0.0066	0.0805	0.2113
Entamoeba histolytica	protein kinase, putative	0.0037	0.0225	0.146
Echinococcus granulosus	cyclin dependent kinase	0.0047	0.042	0.1103
Echinococcus granulosus	twitchin	0.0044	0.0363	0.0955
Schistosoma mansoni	cell adhesion molecule	0.0033	0.0164	0.0515
Brugia malayi	GCC2 and GCC3 family protein	0.0041	0.0314	0.0314
Onchocerca volvulus	Tyrosine kinase homolog	0.0504	0.9314	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0033	0.0164	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0155	0.0155
Trypanosoma brucei	polo-like protein kinase	0.01	0.1458	1
Brugia malayi	Fibronectin type III domain containing protein	0.0047	0.0432	0.0432
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0189	0.3181	0.8356
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0033	0.0164	0.0431
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1458	1
Loa Loa (eye worm)	TK/EPH protein kinase	0.0227	0.3928	0.3928
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0314	0.0314
Entamoeba histolytica	protein kinase, putative	0.0052	0.0519	0.3497
Brugia malayi	p70 ribosomal S6 kinase beta	0.0034	0.0183	0.0183
Entamoeba histolytica	cysteine-rich surface protein, putative	0.0041	0.0314	0.2081
Entamoeba histolytica	hypothetical protein	0.0041	0.0314	0.2081
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0432	0.0432
Echinococcus multilocularis	insulin receptor	0.0055	0.0592	0.1556
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0036	0.0209	0.0209

Activities

Activity type	Activity value	Assay description	Source	Reference
Km (binding)	= 44.9 uM	Activity of rat 3-hydroxyacyl-CoA dehdrogenase N208A mutant	ChEMBL.	17383181
Km (binding)	= 46.8 uM	Activity of rat 3-hydroxyacyl-CoA dehdrogenase	ChEMBL.	17383181
Km (binding)	= 46.8 uM	Activity of rat 3-hydroxyacyl-CoA dehdrogenase	ChEMBL.	17383181
Km (binding)	= 55.7 uM	Activity of rat 3-hydroxyacyl-CoA dehdrogenase S137A mutant	ChEMBL.	17383181
Vmax (binding)	= 0.1 umol/min/mg	Activity of rat 3-hydroxyacyl-CoA dehdrogenase N208A mutant	ChEMBL.	17383181
Vmax (binding)	= 0.17 umol/min/mg	Activity of rat 3-hydroxyacyl-CoA dehdrogenase S137A mutant	ChEMBL.	17383181
Vmax (binding)	= 11.7 umol/min/mg	Activity of rat 3-hydroxyacyl-CoA dehdrogenase	ChEMBL.	17383181
Vmax (binding)	= 11.7 umol/min/mg	Activity of rat 3-hydroxyacyl-CoA dehdrogenase	ChEMBL.	17383181

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: CHEMBL400857

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 458795