TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 727.547 | Formula: C29H35N3O15P2--
H donors: 4 H acceptors: 11 LogP: -4.1 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: O=C1C=CC2C(=C1)CCC1C2C(=O)CC2(C1CC[C@@]2(O)C(=O)COP(=O)(OP(=O)(OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N)[O-])[O-])C
InChi: 1S/C29H37N3O15P2/c1-28-11-19(34)23-16-5-3-15(33)10-14(16)2-4-17(23)18(28)6-8-29(28,39)21(35)13-45-49(42,43)47-48(40,41)44-12-20-24(36)25(37)26(46-20)32-9-7-22(30)31-27(32)38/h3,5,7,9-10,16-18,20,23-26,36-37,39H,2,4,6,8,11-13H2,1H3,(H,40,41)(H,42,43)(H2,30,31,38)/p-2/t16?,17?,18?,20-,23?,24+,25?,26-,28?,29+/m1/s1
InChiKey: VAYBJVFSVYXCKH-SECHZEOTSA-L

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 multilocularis	protein patched	0.0042	0.0967	0.1543
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0733	1
Brugia malayi	isocitrate dehydrogenase	0.0116	0.3788	0.7802
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0733	0.4034
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1133	0.1133
Echinococcus multilocularis	sentrin specific protease 8	0.0064	0.1818	0.2901
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.6267	1
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.1133	0.0971
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0967	0.1543
Brugia malayi	Isocitrate dehydrogenase	0.0116	0.3788	0.7802
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0733	0.4034
Loa Loa (eye worm)	glutathione reductase	0.0047	0.1155	0.1023
Loa Loa (eye worm)	transcription factor SMAD2	0.0142	0.4762	0.9774
Brugia malayi	CHE-14 protein	0.0042	0.0967	0.1991
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.3419	0.4282
Echinococcus granulosus	histone lysine N methyltransferase NSD3	0.0032	0.0587	0.0937
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0116	0.3788	0.6044
Toxoplasma gondii	isocitrate dehydrogenase	0.0116	0.3788	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0064	0.1818	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0733	0.1511
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0064	0.1818	0.1818
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0733	1
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0733	0.0918
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0116	0.3788	0.3788
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0967	0.1543
Echinococcus granulosus	muscleblind protein	0.0145	0.4855	0.7746
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.3869	0.4845
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.1155	0.1023
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0116	0.3788	1
Loa Loa (eye worm)	Ulp1 protease	0.0064	0.1818	0.2632
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.1155	0.1843
Leishmania major	hypothetical protein, conserved	0.0036	0.0733	0.1936
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0733	0.0733
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0733	0.0918
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.1133	0.1808
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.6267	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0733	0.0918
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0064	0.1818	0.3745
Brugia malayi	beta-lactamase family protein	0.0036	0.0733	0.1511
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.1133	0.1808
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.7985	1
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1133	0.1133
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0116	0.3788	0.4743
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0116	0.3788	0.6044
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0064	0.1818	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0733	0.4034
Brugia malayi	Thioredoxin reductase	0.0047	0.1155	0.2379
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.4647	0.7415
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.1155	0.3049
Echinococcus multilocularis	expressed conserved protein	0.0091	0.2844	0.4539
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.3124	0.3124
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0733	0.0918
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0733	0.0918
Loa Loa (eye worm)	hypothetical protein	0.0145	0.4855	1
Schistosoma mansoni	hypothetical protein	0.004	0.091	0.091
Loa Loa (eye worm)	MH2 domain-containing protein	0.0142	0.4762	0.9774
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.1375	0.2194
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.3869	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0116	0.3788	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.1133	1
Schistosoma mansoni	hypothetical protein	0.004	0.091	0.091
Loa Loa (eye worm)	MBCTL1	0.0053	0.1375	0.1557
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.1375	0.2194
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.3067	0.4895
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0733	0.1936
Leishmania major	trypanothione reductase	0.0047	0.1155	0.3049
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0967	0.5318
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.1155	0.3049
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0733	0.0918
Trypanosoma cruzi	hypothetical protein	0.0064	0.1818	0.48
Plasmodium falciparum	thioredoxin reductase	0.0047	0.1155	0.3049
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.3869	0.4845
Schistosoma mansoni	SET domain protein	0.0032	0.0587	0.0587
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0733	0.4034
Toxoplasma gondii	isocitrate dehydrogenase	0.0116	0.3788	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1375	0.1557
Schistosoma mansoni	patched 1	0.0042	0.0967	0.0967
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0116	0.3788	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.1375	0.1375
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0733	0.1936
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0116	0.3788	0.6044
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.3067	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0733	0.1936
Loa Loa (eye worm)	hypothetical protein	0.0145	0.4855	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.1133	0.1808
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.3419	0.4282
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.3869	0.4845
Brugia malayi	beta-lactamase	0.0036	0.0733	0.1511
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0116	0.3788	0.6044
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0733	0.1936
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0967	0.0566
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0116	0.3788	0.6044
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0733	1
Trypanosoma brucei	trypanothione reductase	0.0047	0.1155	0.3049
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0064	0.1818	1
Brugia malayi	glutathione reductase	0.0047	0.1155	0.2379
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0733	0.0918
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0107	0.3419	0.8565
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.3419	0.4282
Onchocerca volvulus		0.0046	0.1133	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0733	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.1133	0.1808
Schistosoma mansoni	hypothetical protein	0.004	0.091	0.091
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.3419	0.4282
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0733	0.0733
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0967	0.1543
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.1155	0.1446
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.4855	0.7746
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0733	0.4034
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.4647	0.7415
Schistosoma mansoni	hypothetical protein	0.004	0.091	0.091
Loa Loa (eye worm)	hypothetical protein	0.0097	0.3067	0.5664
Toxoplasma gondii	ABC1 family protein	0.0036	0.0733	0.1936
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0733	1
Brugia malayi	mbt repeat family protein	0.0046	0.1133	0.2334
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0116	0.3788	0.6044
Echinococcus granulosus	expressed conserved protein	0.0091	0.2844	0.4539
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.1133	0.1133
Trichomonas vaginalis	Sentrin-specific protease, putative	0.0064	0.1818	1
Plasmodium vivax	glutathione reductase, putative	0.0047	0.1155	0.3049
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.3067	0.4895
Mycobacterium tuberculosis	Probable reductase	0.0107	0.3419	0.4282
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0733	0.0918
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0733	0.117
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1133	0.0971
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0733	0.0918
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0116	0.3788	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0967	0.0566
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.1155	0.1843
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.1375	0.2194
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.3067	0.6319
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.1375	0.2832
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.3419	0.4282
Brugia malayi	mbt repeat family protein	0.0046	0.1133	0.2334
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0733	0.117
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0116	0.3788	1
Brugia malayi	MH2 domain containing protein	0.0142	0.4762	0.9808
Trichomonas vaginalis	esterase, putative	0.0036	0.0733	0.4034
Brugia malayi	beta-lactamase family protein	0.0036	0.0733	0.1511
Echinococcus granulosus	sentrin specific protease 8	0.0064	0.1818	0.2901
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.1375	0.2194
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0116	0.3788	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1322	0.1429
Echinococcus multilocularis	protein dispatched 1	0.0048	0.119	0.1899
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0116	0.3788	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0116	0.3788	0.7411
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0733	0.0918
Echinococcus multilocularis	muscleblind protein	0.0145	0.4855	0.7746
Plasmodium falciparum	glutathione reductase	0.0047	0.1155	0.3049
Toxoplasma gondii	thioredoxin reductase	0.0047	0.1155	0.3049
Brugia malayi	Muscleblind-like protein	0.0145	0.4855	1
Echinococcus multilocularis	histone lysine N methyltransferase NSD3	0.0032	0.0587	0.0937
Treponema pallidum	NADH oxidase	0.0016	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
30 day survivors (functional)	= 0	Number of animals survived after 30-days in mice bearing lymphoid leukemia, treatment schedule is 1-5 qd.	ChEMBL.	3968680
30 day survivors (functional)	= 1	Number of animals survived after 30-days in mice bearing lymphoid leukemia, treatment schedule is 1-9 qd.	ChEMBL.	3968680
Active dose range (functional)	= 20 mg uM kg-1 day-1	Dose producing greatest increase in life span >/=25% in mice bearing lymphoid leukemia, treatment schedule is 1-5 qd; 20-80 [mg(umol)/kg] /day	ChEMBL.	3968680
Active dose range (functional)	= 40 mg uM kg-1 day-1	Dose producing greatest increase in life span >/=25% in mice bearing lymphoid leukemia, treatment schedule is 1-9 qd; 40-60 [mg(umol)/kg] /day	ChEMBL.	3968680
ED50 (functional)	= 0.09 uM	In vitro cytotoxicity with cleavage by phosphodiesterase-I concentration for 50% loss of viability was determined at 72 hours.	ChEMBL.	3968680
Hydrolysis (functional)	= 100 %	Percent hydrolysis by phosphodiesterase I at 24-h incubation after 30-minutes incubation.	ChEMBL.	3968680
ILS (functional)	= 46 %	Percent increase in life span in mice bearing lymphoid leukemia, treatment schedule is 1-5 qd.	ChEMBL.	3968680
ILS (functional)	= 105 %	Percent increase in life span in mice bearing lymphoid leukemia, treatment schedule is 1-9 qd.	ChEMBL.	3968680
Optimal dose (functional)	= 40 mg uM kg day-1	Dose producing greatest increase in life span of mice bearing lymphoid leukemia, treatment schedule is 1-5 qd.	ChEMBL.	3968680
Optimal dose (functional)	= 60 mg uM kg day-1	In vivo antitumor activity against intraperitoneally inoculated L1210 Lymphoid leukemic mice (Dose producing greatest increase in life span, treatment schedule is 1- 9 qd)	ChEMBL.	3968680
T/C (functional)	= 0	Median survival day of mice bearing lymphoid leukemia was determined, treatment schedule is 1-5 qd.; 16/11	ChEMBL.	3968680
T/C (functional)	= 0	Median survival day of mice bearing lymphoid leukemia was determined, treatment schedule is 1-9 qd.; 22.5/11	ChEMBL.	3968680
Weight change (functional)	= -2.21 g mouse-1 on day 8	In vivo antitumor activity against intraperitoneally inoculated L1210 lymphoid leukemic mice (Weight change observed on day 8.Treatment schedule is 1-9 qd)	ChEMBL.	3968680
Weight change (functional)	= -0.33 g mouse-1 on day 8	Weight change observed on day 8 in mice bearing lymphoid leukemia, treatment schedule is 1-5 qd.	ChEMBL.	3968680

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: 176000

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 73977