TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 965.058 | Formula: C43H68N10O15
H donors: 14 H acceptors: 15 LogP: -3.59 Rotable bonds: 37
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C
InChi: 1S/C43H68N10O15/c1-9-21(6)34(41(65)49-27(16-30(45)56)38(62)48-28(17-32(58)59)39(63)50-29(43(67)68)14-19(2)3)53-40(64)33(20(4)5)52-42(66)35(23(8)54)51-31(57)18-46-36(60)22(7)47-37(61)26(44)15-24-10-12-25(55)13-11-24/h10-13,19-23,26-29,33-35,54-55H,9,14-18,44H2,1-8H3,(H2,45,56)(H,46,60)(H,47,61)(H,48,62)(H,49,65)(H,50,63)(H,51,57)(H,52,66)(H,53,64)(H,58,59)(H,67,68)/t21?,22-,23?,26-,27-,28-,29-,33-,34-,35-/m0/s1
InChiKey: FTCVTRWEOQELKR-AKYRAVDRSA-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
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.013	0.133	0.4731
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.0239	0.2567	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0064	0.0573	0.1989
Brugia malayi	Cytochrome P450 family protein	0.0054	0.0459	0.1577
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0447	0.1531
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.0447	0.1531
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0053	0.0447	0.1662
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0032	0.0217	0.0698
Mycobacterium tuberculosis	Probable transcriptional regulatory protein NrdR	0.0019	0.0065	0.0255
Chlamydia trachomatis	DNA topoisomerase I	0.0032	0.0217	0.0557
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0121	0.1221	0.4338
Mycobacterium leprae	conserved hypothetical protein	0.0019	0.0065	0.0161
Loa Loa (eye worm)	histone methyltransferase	0.002	0.0073	0.0176
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.0239	0.2567	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0258	0.2783	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0015	0.0024	0.0095
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.0258	0.2783	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0073	0.0683	0.2386
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.002	0.0073	0.0049
Brugia malayi	brahma associated protein 60 kDa	0.0032	0.0217	0.0698
Plasmodium vivax	ribonucleotide reductase small subunit, putative	0.0028	0.0163	0.0502
Plasmodium vivax	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0293	0.0974
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0015	0.0024	0.0095
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0081	0.0775	0.2722
Leishmania major	hypothetical protein, conserved	0.0039	0.0293	0.0974
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0015	0.0024	0.0095
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0081	0.0775	0.1852
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0028	0.0163	0.0502
Echinococcus granulosus	tumor protein p63	0.0371	0.4079	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.013	0.133	0.4731
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0086	0.0826	0.3218
Plasmodium falciparum	cysteine repeat modular protein 1	0.0039	0.0293	0.0974
Schistosoma mansoni	hypothetical protein	0.0032	0.0217	0.0698
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0053	0.0447	0.1662
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0032	0.0217	0.0698
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit beta	0.0081	0.0775	0.2612
Echinococcus multilocularis	tissue type plasminogen activator	0.0039	0.0293	0.027
Mycobacterium ulcerans	transcriptional regulator NrdR	0.0019	0.0065	0.0161
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.0468	0.1608
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.0447	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0468	0.1608
Loa Loa (eye worm)	TK/ROR protein kinase	0.0039	0.0293	0.0974
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0053	0.0447	0.1662
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.0258	0.2783	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.013	0.133	0.4731
Mycobacterium ulcerans	hypothetical protein	0.0053	0.0447	0.1662
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0053	0.0447	0.1662
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0032	0.0217	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0296	0.0983
Plasmodium vivax	acyl-CoA synthetase, putative	0.0039	0.0296	0.0983
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.0447	0.1531
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0081	0.0775	0.2722
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0029	0.0016
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0028	0.0163	0.0502
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.0258	0.2783	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0015	0.0024	0.0095
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0053	0.0447	1
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.0258	0.2783	1
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (BETA CHAIN) NRDF (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R2F PROTEIN)	0.0028	0.0163	0.0544
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0032	0.0217	0.0698
Onchocerca volvulus		0.0053	0.0447	0.7697
Brugia malayi	ribonucleotide reductase 2	0.0081	0.0775	0.2722
Echinococcus granulosus	cpg binding protein	0.0067	0.0615	0.1456
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0024	0.0095
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0015	0.0024	0.0095
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.0258	0.2783	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.0271	0.1057
Schistosoma mansoni	hypothetical protein	0.0032	0.0217	0.0698
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0015	0.0024	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0447	0.1531
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0296	0.0983
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0039	0.0296	0.1152
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.002	0.0073	0.012
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0039	0.0296	0.1067
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0024	0.0095
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.013	0.133	0.5156
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0053	0.0447	1
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.0239	0.2567	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0024	0.0095
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0053	0.0447	0.1662
Entamoeba histolytica	acyl-coA synthetase, putative	0.0053	0.0447	1
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.0447	0.1531
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0081	0.0775	0.3021
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0032	0.0217	0.0698
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.0258	0.2783	0.6805
Echinococcus multilocularis	SWI:SNF matrix associated	0.0032	0.0217	0.0193
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0053	0.0447	0.1741
Trichomonas vaginalis	antibiotic synthetase, putative	0.0015	0.0024	0.0045
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.0239	0.2567	1
Toxoplasma gondii	cathepsin CPC1	0.013	0.133	0.4731
Loa Loa (eye worm)	brahma associated protein	0.0032	0.0217	0.0698
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0081	0.0775	0.2722
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.0258	0.2783	1
Onchocerca volvulus		0.0032	0.0217	0.3508
Echinococcus multilocularis	SWI:SNF matrix associated	0.0032	0.0217	0.0193
Trichomonas vaginalis	antibiotic synthetase, putative	0.0015	0.0024	0.0045
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0024	0.0095
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.0447	0.1531
Onchocerca volvulus		0.0039	0.0293	0.4898
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0039	0.0293	0.0974
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.0447	0.1741
Schistosoma mansoni	hypothetical protein	0.0039	0.0293	0.0974
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0296	0.0983
Schistosoma mansoni	brg-1 associated factor	0.0032	0.0217	0.0698
Schistosoma mansoni	cpg binding protein	0.0064	0.0573	0.1989
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.007	0.0166
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.0447	0.1662
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0081	0.0775	0.0753
Plasmodium falciparum	acyl-CoA synthetase	0.0039	0.0296	0.0983
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.0258	0.2783	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.0029	0.0011
Brugia malayi	SWIB/MDM2 domain containing protein	0.0032	0.0217	0.0698
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.0258	0.2783	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.013	0.133	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0296	0.0983
Onchocerca volvulus		0.0054	0.0468	0.8081
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0081	0.0775	0.2722
Brugia malayi	Kringle domain containing protein	0.0039	0.0293	0.0974
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.0258	0.2783	1
Chlamydia trachomatis	SWIB complex protein	0.0032	0.0217	0.0557
Brugia malayi	brahma associated protein 60 kDa	0.0032	0.0217	0.0698
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0293	0.0974
Schistosoma mansoni	cpg binding protein	0.0067	0.0615	0.2139
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit beta	0.0028	0.0163	0.0544
Echinococcus multilocularis	cpg binding protein	0.0067	0.0615	0.0592
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0032	0.0217	0.0698
Toxoplasma gondii	kringle domain-containing protein	0.0039	0.0293	0.0974
Schistosoma mansoni	cpg binding protein	0.0067	0.0615	0.2139
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0081	0.0775	0.2722
Leishmania major	4-coumarate:coa ligase-like protein	0.0053	0.0447	0.1531
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0135	0.1386	0.4933
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.0239	0.2567	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0032	0.0217	0.0475
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0053	0.0447	0.1662
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Brugia malayi	AMP-binding enzyme family protein	0.0053	0.0447	0.1531
Brugia malayi	Protein kinase domain containing protein	0.0039	0.0293	0.0974
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.013	0.133	0.4731
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.013	0.133	0.4731
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.0271	0.1057
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0081	0.0775	0.2722
Mycobacterium ulcerans	acyl-CoA synthetase	0.0053	0.0447	0.1662
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0029	0.0011
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.013	0.133	0.4731
Onchocerca volvulus		0.0064	0.0573	1
Echinococcus multilocularis	tumor protein p63	0.0371	0.4079	0.4064
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0217	0.0698
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0015	0.0024	0.0095
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0081	0.0775	0.2722
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.0258	0.2783	0.2766
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0296	0.0983
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.0271	0.1057
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0081	0.0775	0.3021
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.0258	0.2783	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0447	0.1531
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0039	0.0296	0.0847
Echinococcus granulosus	tissue type plasminogen activator	0.0039	0.0293	0.0663
Brugia malayi	CXXC zinc finger family protein	0.0064	0.0573	0.1989
Schistosoma mansoni	hypothetical protein	0.0032	0.0217	0.0698
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0032	0.0217	0.0698
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0029	0.0004
Echinococcus multilocularis	SWI:SNF matrix associated	0.0032	0.0217	0.0193
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0037	0.0271	0.1057
Loa Loa (eye worm)	cytochrome P450 family protein	0.0054	0.0459	0.1577
Trichomonas vaginalis	conserved hypothetical protein	0.0032	0.0217	0.0799
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.0029	0.0004
Echinococcus granulosus	SWI:SNF matrix associated	0.0032	0.0217	0.0475

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8000 nM	Inhibitory potency against Herpes Simplex virus ribonucleotide reductase	ChEMBL.	No reference
IC50 (binding)	= 11000 nM	Inhibitory potency against Varicella zoster virus ribonucleotide reductase	ChEMBL.	No reference
IC50 (binding)	= 15 uM	Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase	ChEMBL.	2153825
IC50 (binding)	= 60 uM	Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined	ChEMBL.	2153825
Relative inhibition (binding)	= 400 %	Relative inhibition of Ribonucleoside diphosphate reductase by the compound compared to HSV-R2-(329-337)	ChEMBL.	2153825

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: 260412

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 164035